3D structure for 2-phenyl-1H-imidazole-4-carboxylic acid (DB07803)

2738139
  -OEChem-02232017573D

22 23  0     0  0  0  0  0  0999 V2000
    3.3651   -1.7910    0.3617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.1187    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -0.4657    0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    1.6635   -0.3132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    0.4679   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    0.1270   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    0.1754   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    1.0727    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -1.1479   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    1.4880   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    0.7437    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -1.4769   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -0.5311    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -0.4442    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -1.4496    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    2.0711    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -1.9041   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    2.3187   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405    1.4796    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402   -2.4685   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943   -0.7871    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -2.1872    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07803

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CNC(=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)

> <INCHI_KEY>
XCAXKZJNJCKTQH-UHFFFAOYSA-N

> <FORMULA>
C10H8N2O2

> <MOLECULAR_WEIGHT>
188.1827

> <EXACT_MASS>
188.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9713939805437853

> <JCHEM_AVERAGE_POLARIZABILITY>
19.045844309502275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-1H-imidazole-4-carboxylic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.26943885109092763

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.715065513516118

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.268444703718017

> <JCHEM_PKA_STRONGEST_BASIC>
5.471208839583331

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
60.998599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <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 2-phenyl-1H-imidazole-4-carboxylic acid (DB07803)

Structure for 2-phenyl-1H-imidazole-4-carboxylic acid (DB07803)