3D structure for 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid (DB07240)

15627868
  -OEChem-10051720583D

33 35  0     0  0  0  0  0  0999 V2000
    1.6759    0.9749    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -0.6990   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172    0.6502   -1.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500    1.6369    0.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403   -0.2738   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -1.3055    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    0.9860    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -0.7039    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    0.7539    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136   -0.3549   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -2.6851   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    2.1750   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -1.4307    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    0.8372   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -3.4422    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079    2.0882   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -2.8212    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    1.9546    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368    1.2642    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    0.3952   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -1.3100   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -3.1804   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    3.1364    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -1.0619    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263    0.7975   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -4.5273    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    2.9966   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -3.4365    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    2.5951   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    2.5779    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    1.9943    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    0.6217    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965   -1.2541   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  2 33  1  0  0  0  0
  3 20  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07240

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LASWLEUVWJDDBA-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)CCON=C1C2=C(C=CC=C2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)

> <INCHI_KEY>
LASWLEUVWJDDBA-UHFFFAOYSA-N

> <FORMULA>
C16H13NO3

> <MOLECULAR_WEIGHT>
267.2793

> <EXACT_MASS>
267.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998368374646234

> <JCHEM_AVERAGE_POLARIZABILITY>
28.734773158072603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(9H-fluoren-9-ylidene)amino]oxy}propanoic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.876014219241602

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.225714177415198

> <JCHEM_PKA_STRONGEST_BASIC>
3.3393545879375894

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
74.79970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid (DB07240)

Structure for 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid (DB07240)