Mrv1533004191523282D          

  5  4  0  0  0  0            999 V2000
    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 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
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020554

> <DATABASE_NAME>
chemdb

> <SMILES>
CC=CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3

> <INCHI_KEY>
WCASXYBKJHWFMY-UHFFFAOYSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.107

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.50882446627109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-2-en-1-ol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.5993077493333333

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.217770308245516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2661472671734098

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
23.0975

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-buten-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
But-2-en-1-ol

> <CAS>
6117-91-5

> <SYNONYMS>
2-Buten-1-ol

$$$$