Mrv0541 04091314192D          

 20 21  0  0  0  0            999 V2000
    1.5321   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    0.1179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -2.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045   -3.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -1.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060006

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=O)C1=C(Cl)C=CC=C1NC1=C(C=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10ClNO3/c15-11-5-3-7-13(10(11)8-17)16-12-6-2-1-4-9(12)14(18)19/h1-8,16H,(H,18,19)

> <INCHI_KEY>
LGDLLXQRAYRQSC-UHFFFAOYSA-N

> <FORMULA>
C14H10ClNO3

> <MOLECULAR_WEIGHT>
275.687

> <EXACT_MASS>
275.034920898

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.580071382616826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-chloro-2-formylphenyl)amino]benzoic acid

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.6873015203333335

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.9915486863498

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8345373768644015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.719057435153048

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
73.18919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-chloro-2-formylphenyl)amino]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0060006

> <GENERIC_NAME>
N-(2-formyl-3-chlorophenyl)anthranilic acid

> <SYNONYMS>
2-(3-chloro-2-formylanilino)benzoic acid

$$$$