Mrv1652305261923512D          

  6  5  0  0  0  0            999 V2000
    1.7867   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.2056    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  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008230

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

> <INCHI_KEY>
AMQJEAYHLZJPGS-UHFFFAOYSA-N

> <FORMULA>
C5H12O

> <MOLECULAR_WEIGHT>
88.1482

> <EXACT_MASS>
88.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.22710254232554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentan-1-ol

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.249890611

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394872498873

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922568276899284

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.7359

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amyl alcohol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008230

> <GENERIC_NAME>
1-Pentanol

$$$$