Mrv0541 02241217232D          

  7  6  0  0  0  0            999 V2000
   -1.0731   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011501

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C/CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3/b3-2-

> <INCHI_KEY>
VTIODUHBZHNXFP-IHWYPQMZSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.439334759098397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-hex-4-en-1-ol

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.3325376193333331

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.96127447836259

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9409385431642026

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.4535

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-hex-4-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011501

> <GENERIC_NAME>
4-Hexen-1-ol

$$$$