
  Mrv0541 02231219392D          

  8  8  0  0  0  0            999 V2000
   21.7215  -14.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0069  -16.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0069  -15.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2925  -16.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7215  -16.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2925  -17.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7215  -17.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0069  -17.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB005009

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

> <INCHI_KEY>
WVDDGKGOMKODPV-UHFFFAOYSA-N

> <FORMULA>
C7H8O

> <MOLECULAR_WEIGHT>
108.1378

> <EXACT_MASS>
108.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.891241514942019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmethanol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.2058960486666668

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.019332111730257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7903441343291844

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.8739

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
