Mrv1533006051502102D          
 
  8  8  0  0  0  0            999 V2000
   17.3735  -10.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623   -9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3735  -10.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0881   -9.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9443  -10.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623   -8.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623  -11.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9443  -10.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB005537

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1CCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2

> <INCHI_KEY>
ODZTXUXIYGJLMC-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.144

> <EXACT_MASS>
114.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.010655709461279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxycyclohexan-1-one

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.6171283439999998

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.85536916607993

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.410456100969071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4940634116906555

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
29.7396

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxycyclohexanone

> <JCHEM_VEBER_RULE>
1

> <MET_ID>
ECMDB23871

> <GENERIC_NAME>
Orthophosphoric monoester

$$$$