Mrv0541 07101214012D          
 
 13 13  0  0  0  0            999 V2000
   13.8664   -8.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8664   -9.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1483   -8.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810   -8.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1483   -9.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810   -9.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371   -8.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2956   -8.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5843   -7.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4371   -9.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5843  -10.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2956  -10.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733  -10.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001659

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

> <INCHI_KEY>
QSACCXVHEVWNMX-UHFFFAOYSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.1727

> <EXACT_MASS>
179.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.476517868860654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetamidobenzoic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.518539091333333

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.163825292951621

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.56109182165836

> <JCHEM_PKA_STRONGEST_BASIC>
-4.486576719814413

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
48.177200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylanthranilic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21251

> <GENERIC_NAME>
N-Acetylanthranilate

$$$$