3D structure for 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID (DB07498)

2797541
  -OEChem-10051721033D

31 32  0     0  0  0  0  0  0999 V2000
    1.3381    2.2426    0.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661   -1.4694   -0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -1.0679   -1.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -2.2415   -0.0699 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4448   -2.8618    0.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    0.2651    0.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    2.4067   -0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -1.9937    0.1701 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6268   -0.0280    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.5317    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -0.4711    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.9654    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    0.8894   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    1.1981    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -0.3911    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735   -1.0140   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    1.8698   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -0.6906   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797    1.5703   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702    0.2901   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   -0.8768   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    0.7314   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.2324    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    1.3832    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.3796    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -1.2571    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -1.1527    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961    2.8782   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7393    2.3340   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    0.0932   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249   -1.8324   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
DB07498

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCC1=NC(=NO1)C1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)

> <INCHI_KEY>
LQQYZJRCWBRIMW-UHFFFAOYSA-N

> <FORMULA>
C12H11N3O5

> <MOLECULAR_WEIGHT>
277.2328

> <EXACT_MASS>
277.069870477

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989370016501271

> <JCHEM_AVERAGE_POLARIZABILITY>
26.829474485130845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.5308650823333334

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.026994638210494

> <JCHEM_PKA_STRONGEST_BASIC>
-2.570189474775703

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
78.3407

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 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 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID (DB07498)

Structure for 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID (DB07498)