Mrv0541 02241205232D          

  5  4  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1682

> <DATABASE_NAME>
t3db

> <SMILES>
OCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2

> <INCHI_KEY>
WSGYTJNNHPZFKR-UHFFFAOYSA-N

> <FORMULA>
C3H5NO

> <MOLECULAR_WEIGHT>
71.0779

> <EXACT_MASS>
71.037113787

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.080180097045148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypropanenitrile

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.7456321573333334

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.190845055785811

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7153243725992864

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
18.0246

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene cyanohydrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1682

> <NAME>
Ethylene cyanohydrin

> <CAS>
109-78-4

> <SYNONYMS>
.beta.-cyanoethanol; .beta.-Hpn3; .beta.-hydroxypropionitrile; 2-Cyano-1-ethanol; 2-Cyanoethanol; 2-Cyanoethyl alcohol; 2-Hydroxycyanoethane; 2-Hydroxyethyl cyanide; 2-Hydroxyethylkyanid; 3-Hydroxypropanenitrile; 3-Hydroxypropionitrile; 3-Hydroxypropiononitrile; b-cyanoethanol; b-HPN; b-Hpn3; b-hydroxypropionitrile; Beta-cyanoethanol; Beta-HPN; beta-Hpn3; Beta-hydroxypropionitrile; Cyanoethanol; Ethylenecyanohydrin; Glycol cyanohydrin; Hydracrylonitrile; Hydroxyacrylonitrile; Hydroxypropanenitrile; Methanolacetonitrile

> <TYPES>
Organic Compound; Cyanide Compound; Industrial/Workplace Toxin; Synthetic Compound

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