Mrv1652303202019022D          
 
 10 10  0  0  0  0            999 V2000
    6.7650  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795  -12.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522  -10.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9269  -10.1064    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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000508

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2

> <INCHI_KEY>
ZWVHTXAYIKBMEE-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.15

> <EXACT_MASS>
136.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.050796095825348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-1-phenylethan-1-one

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.7136452886666667

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.791086443238292

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3274615615990735

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.163000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyacetophenone

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000508

> <GENERIC_NAME>
2-Hydroxyacetophenon

$$$$