Mrv1652304021923412D          

  6  5  0  0  0  0            999 V2000
    2.4750   -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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012904

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(O)CO

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

> <INCHI_KEY>
BMRWNKZVCUKKSR-UHFFFAOYSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.121

> <EXACT_MASS>
90.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.962759571560365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,2-diol

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.2695816610000002

> <ALOGPS_LOGS>
0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.802360153466974

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.274911591474616

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9354489323072652

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.496399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-butanediol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2-Butanediol

> <CAS>
584-03-2

> <SYNONYMS>
1,2-Butylene glycol; butane-1,2-diol

$$$$