Mrv1652305062021412D          

  7  6  0  0  1  0            999 V2000
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109697

> <DATABASE_NAME>
bmdb

> <SMILES>
OCCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2

> <INCHI_KEY>
ARXKVVRQIIOZGF-UHFFFAOYSA-N

> <FORMULA>
C4H10O3

> <MOLECULAR_WEIGHT>
106.1204

> <EXACT_MASS>
106.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.861942191210346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,2,4-triol

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-1.7790542836666665

> <ALOGPS_LOGS>
0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.559362639626219

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.210914115723725

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4110276392401833

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
25.381499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-butanetriol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109697

> <GENERIC_NAME>
1,2,4-Butanetriol

$$$$