3D structure for 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID (DB07185)

708990
  -OEChem-10051720573D

33 34  0     0  0  0  0  0  0999 V2000
    7.2771    1.0758    0.8569 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -0.9426   -0.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -2.0782   -0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    2.7300   -0.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    2.5642    0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    0.0132   -0.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -0.3569    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725    0.6044    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -1.7107    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.0723   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.8534   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    0.2116    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438   -0.4699   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -2.1033    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4001   -1.1423    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    0.8889   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -1.3590    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4807    2.0272    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    1.3684   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -0.8796    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337    0.4842    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    1.0085   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.5158   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    0.5973    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803   -2.5272    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908    0.9353    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -3.1570    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -1.4484    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    1.6047   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -2.4214    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708    2.4328   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -1.5804    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304    3.6862   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07185

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
LXSDGQYDSDIUPN-UHFFFAOYSA-N

> <FORMULA>
C15H12ClNO4

> <MOLECULAR_WEIGHT>
305.713

> <EXACT_MASS>
305.045485584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996440683432588

> <JCHEM_AVERAGE_POLARIZABILITY>
29.947017672076473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-chlorophenoxy)acetamido]benzoic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.6394873406666655

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.512691376752233

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5552539437765796

> <JCHEM_PKA_STRONGEST_BASIC>
-4.88484413994326

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
78.9441

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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

3D structure for 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID (DB07185)

Structure for 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID (DB07185)