Mrv1572004191601122D          

  4  3  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
    1.6500   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  3  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004129

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2

> <INCHI_KEY>
LTYRAPJYLUPLCI-UHFFFAOYSA-N

> <FORMULA>
C2H3NO

> <MOLECULAR_WEIGHT>
57.052

> <EXACT_MASS>
57.021463721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
5.105217974427777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyacetonitrile

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-0.9826448936666666

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.963894461486358

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6893925625458666

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
13.3252

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycolonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Formaldehyde cyanohydrin

> <CAS>
107-16-4

> <SYNONYMS>
Glycolonitrile

$$$$