Mrv1652306031608412D          

  7  6  0  0  0  0            999 V2000
   -0.4125   -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
    1.2375   -0.7145    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
    1.6500   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  3  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044927

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C#N)=C(\C)O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO/c1-4(6)2-3-5/h2,6H,1H3/b4-2+

> <INCHI_KEY>
XFBANCCFILWXGD-DUXPYHPUSA-N

> <FORMULA>
C4H5NO

> <MOLECULAR_WEIGHT>
83.09

> <EXACT_MASS>
83.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.118655405757067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-hydroxybut-2-enenitrile

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.23948973166666654

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.859053583598798

> <JCHEM_PKA_STRONGEST_BASIC>
-5.922249962533885

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
24.0675

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-hydroxybut-2-enenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-cyanoprop-1-ene-2-ol

$$$$