Mrv1572004221603482D          

  6  5  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010948

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3

> <INCHI_KEY>
QWGRWMMWNDWRQN-UHFFFAOYSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.122

> <EXACT_MASS>
90.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.961784866533941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropane-1,3-diol

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.6693957823333332

> <ALOGPS_LOGS>
0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.806056456905964

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.107153014166837

> <JCHEM_PKA_STRONGEST_BASIC>
-2.620260751499999

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.8354

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-propanediol, 2-methyl-

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Propanediol, 2-methyl-

> <CAS>
2163-42-0

> <SYNONYMS>
2-methyl-1,3-propanediol; 2-Methylpropane-1,3-diol

$$$$