Mrv1652304162017242D          

 10 10  0  0  0  0            999 V2000
   -2.7341    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    0.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    1.9514    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012198

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
QPJVMBTYPHYUOC-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.152163359144234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl benzoate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.9767227799999998

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.883125145277917

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
38.0833

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl benzoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012198

> <GENERIC_NAME>
Methyl benzoate

$$$$