Mrv1652303202019012D          

 11 11  0  0  0  0            999 V2000
    0.3573   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000897

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)C1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3

> <INCHI_KEY>
VAMXMNNIEUEQDV-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.1626

> <EXACT_MASS>
151.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.221714344803988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-aminobenzoate

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.7977968260000001

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.404528195387766

> <JCHEM_PKA_STRONGEST_BASIC>
2.122186885345067

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
42.7837

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl anthranilate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000897

> <GENERIC_NAME>
Methyl anthranilate

$$$$