Mrv0541 02231219032D          

 14 14  0  0  0  0            999 V2000
   11.5208   -9.8298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -6.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3787   -4.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0932   -6.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -6.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498   -8.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498   -7.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -6.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -8.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -8.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2353   -9.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643   -9.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498   -9.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3787   -5.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001309

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
ICYUIIJXZHPESK-UHFFFAOYSA-N

> <FORMULA>
C9H8ClNO3

> <MOLECULAR_WEIGHT>
213.618

> <EXACT_MASS>
213.019270834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.82134397998636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-chlorophenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.1295901606666665

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.650377870743824

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1859395423462797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5955546273853058

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
50.92250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
m-chlorohippuric acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001309

> <GENERIC_NAME>
m-Chlorohippuric acid

> <SYNONYMS>
(3-Chloro-benzoylamino)-acetic acid; (3-Chlorobenzoylamino)acetic acid; M-chlorohippurate; M-chlorohippuric acid; N-(3-Chlorobenzoyl)glycine

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