Mrv0541 02241220092D          

  6  5  0  0  0  0            999 V2000
    0.3857    0.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864    0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    0.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8273    0.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -0.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  1  6  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB010997

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@H](O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1

> <INCHI_KEY>
OWBTYPJTUOEWEK-QWWZWVQMSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.121

> <EXACT_MASS>
90.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.818183938702159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-butane-2,3-diol

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.37552903133333315

> <ALOGPS_LOGS>
0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.678062098346835

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.224481598439645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006341228739074

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.391199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R,R)-butane-2,3-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010997

> <GENERIC_NAME>
2R,3R-Butanediol

$$$$