Mrv1652303102016512D          

 14 14  0  0  0  0            999 V2000
   10.9326  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326  -11.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180   -9.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180  -11.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5036  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5036  -11.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6470   -9.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3615  -10.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0760   -9.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5049   -9.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905  -11.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6470   -8.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180  -12.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 14  4  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096052

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=CC(=CC=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

> <INCHI_KEY>
YKAKNMHEIJUKEX-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.647314610299844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.0389668736666666

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.163154109776176

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.743625366695486

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2175297873718898

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
51.1589

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3-methylphenyl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096052

> <GENERIC_NAME>
m-Methylhippuric acid

$$$$