Mrv0541 02231216272D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 O   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
    1.2375   -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
    0.0000    0.0000    0.0000 O   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
M  END
> <DATABASE_ID>
DB02774

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

> <INCHI_KEY>
InChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.154905089871434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
76.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,3-diol

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.1487193416666668

> <ALOGPS_LOGS>
1.05

> <JCHEM_MASS>
76.0944

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.301568215730207

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.599171219017617

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4050519886982684

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
19.418999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-propandiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02774

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-Propandiol

$$$$