Mrv0541 02241221042D          
 
  6  6  0  0  0  0            999 V2000
   10.8936   -9.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -9.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6051   -9.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -8.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6051   -8.5915    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
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004659

> <DATABASE_NAME>
foodb

> <SMILES>
OC1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2

> <INCHI_KEY>
XCIXKGXIYUWCLL-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.070144774572457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclopentanol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.8361247979999998

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.949725982471424

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5085898552669992

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
24.6745

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004659

> <GENERIC_NAME>
Cyclopentanol

$$$$