Mrv0541 02241211322D          

  8  7  0  0  0  0            999 V2000
    1.4034    0.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005915

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
RZKSECIXORKHQS-UHFFFAOYSA-N

> <FORMULA>
C7H16O

> <MOLECULAR_WEIGHT>
116.2013

> <EXACT_MASS>
116.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.089523259702577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-3-ol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.1889880306666663

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.25122546200591

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767139829186155

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.6787

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-heptanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-HEPTANOL

> <CAS>
589-82-2

> <SYNONYMS>
(±)-3-Heptanol; xi-3-Heptanol

$$$$