Mrv0541 05061305532D          

  7  6  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  3  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025231

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CC#N)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2

> <INCHI_KEY>
PBCLOVRWBLGJQA-UHFFFAOYSA-N

> <FORMULA>
C5H7NO

> <MOLECULAR_WEIGHT>
97.1152

> <EXACT_MASS>
97.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.075023922282996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypent-4-enenitrile

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.04538473599999983

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.251918596300161

> <JCHEM_PKA_STRONGEST_BASIC>
-3.12601080597831

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
26.857499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyano-2-hydroxy-3-butene

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Cyano-2-hydroxy-3-butene

> <CAS>
7451-85-6

$$$$