Mrv1652304272018432D          

  9  9  0  0  0  0            999 V2000
    0.9507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -0.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005669

> <DATABASE_NAME>
CDB

> <SMILES>
OC1=CC=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)

> <INCHI_KEY>
MDYOLVRUBBJPFM-UHFFFAOYSA-N

> <FORMULA>
C7H6O2

> <MOLECULAR_WEIGHT>
122.1213

> <EXACT_MASS>
122.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.894158901439784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxycyclohepta-2,4,6-trien-1-one

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
1.0874972376666665

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.260552133364282

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8028944968664637

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.119

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tropolone

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005669

> <GENERIC_NAME>
Tropolone

$$$$