Mrv1652306262020322D          

  7  6  0  0  0  0            999 V2000
   -2.3547    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    0.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002930

> <DATABASE_NAME>
foodb

> <SMILES>
CCC\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+

> <INCHI_KEY>
ZCHHRLHTBGRGOT-SNAWJCMRSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.47121970619293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-hex-2-en-1-ol

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.4884450793333333

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.08147412491974

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3257632177601035

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.299499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-hex-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB002930

> <GENERIC_NAME>
2-Hexen-1-ol

$$$$