Mrv1572004191602392D          

  8  7  0  0  0  0            999 V2000
    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 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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009314

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CO)=C(\[H])CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+

> <INCHI_KEY>
ORTVZLZNOYNASJ-OWOJBTEDSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.106

> <EXACT_MASS>
88.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.403645556645905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-ene-1,4-diol

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.6814634073333334

> <ALOGPS_LOGS>
0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.949757266498708

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.332231061049377

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5218116137935764

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
24.872199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butene-1,4-diol (trans)

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Butene-1,4-diol

> <CAS>
110-64-5

> <SYNONYMS>
but-2-ene-1,4-diol

$$$$