Mrv1652305012018532D          

 10 10  0  0  0  0            999 V2000
   -0.5913    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.5577    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
  9 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000567

> <DATABASE_NAME>
CDB

> <SMILES>
O=COCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2

> <INCHI_KEY>
UYWQUFXKFGHYNT-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.974951771990733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl formate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.598322751

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.828325944213134

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
37.53490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl formate

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000567

> <GENERIC_NAME>
Benzyl formate

$$$$