3D structure for 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid (DB06885)

10400412
  -OEChem-10051720523D

28 28  0     0  0  0  0  0  0999 V2000
   -3.3191    2.5177    0.0090 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    2.2036    0.8798 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    2.0605   -1.2737 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -0.4171   -0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    1.3999   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    0.0939    1.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -1.1135   -0.3000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899    0.2738    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -0.6691   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084   -0.1426    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -2.0281    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    1.7357   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.5015    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -2.4443    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.2621   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -1.3666   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -0.6404   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628    0.3002    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229    0.5741    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -2.7877    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278   -1.8259    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -3.5024    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -1.9592    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -2.0418   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056   -1.3481   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -0.0471   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    0.8120   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410    2.0012    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06885

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCO\N=C\C1=C(C=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+

> <INCHI_KEY>
NBNFAYOWJREHBN-VIZOYTHASA-N

> <FORMULA>
C11H10F3NO3

> <MOLECULAR_WEIGHT>
261.1972

> <EXACT_MASS>
261.061277806

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992622666524531

> <JCHEM_AVERAGE_POLARIZABILITY>
22.48736450940288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(E)-{[2-(trifluoromethyl)phenyl]methylidene}amino]oxy}propanoic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.5617584060145298

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8678452883373007

> <JCHEM_PKA_STRONGEST_BASIC>
2.0677563801643872

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
57.703700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid (DB06885)

Structure for 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid (DB06885)