Mrv1652310081712252D          

  8  7  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010500

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

> <INCHI_KEY>
XXMIOPMDWAUFGU-UHFFFAOYSA-N

> <FORMULA>
C6H14O2

> <MOLECULAR_WEIGHT>
118.1742

> <EXACT_MASS>
118.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.253472296171063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-1,6-diol

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.2577806593333332

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84394244872207

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394244872207

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6912295772649841

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
33.2656

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-hexanediol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glycols, C5-6, 1,6-hexanediol manuf., distn. lights

> <CAS>
163961-26-0

> <SYNONYMS>
1,6-Hexanediol; Hexane-1,6-diol; hexane-1,6-diol

$$$$