Mrv1533004161514442D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004048

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3

> <INCHI_KEY>
WOFDVDFSGLBFAC-UHFFFAOYSA-N

> <FORMULA>
C3H5NO

> <MOLECULAR_WEIGHT>
71.079

> <EXACT_MASS>
71.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.983933367625653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropanenitrile

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.4138806513333334

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.885646756652374

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7236181086402516

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
17.819100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxypropanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lactonitrile

> <CAS>
78-97-7

> <SYNONYMS>
2-hydroxypropanenitrile; Propanenitrile, 2-hydroxy-

$$$$