Mrv1652305271900012D          

  6  5  0  0  0  0            999 V2000
    2.4750    0.0000    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
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    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
  2  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1678

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3

> <INCHI_KEY>
MWFMGBPGAXYFAR-UHFFFAOYSA-N

> <FORMULA>
C4H7NO

> <MOLECULAR_WEIGHT>
85.1045

> <EXACT_MASS>
85.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.810994273217865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-methylpropanenitrile

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.01888523466666675

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.7613209888939

> <JCHEM_PKA_STRONGEST_BASIC>
-3.777998199457806

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
22.5324

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetone cyanohydrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1678

> <NAME>
Acetone cyanohydrin

> <CAS>
75-86-5

> <SYNONYMS>
.alpha.-hydroxyisobutyronitrile; 2-Cyano-2-hydroxypropane; 2-Cyano-2-propanol; 2-Cyanopropan-2-ol; 2-Hydroxy-2-methylpropanenitrile; 2-Hydroxy-2-methylpropionitrile; 2-Hydroxyisobutyronitrile; 2-Methyllactonitrile; 2-Propanone, cyanohydrin; a-hydroxyisobutyronitrile; Acetoncianhidrinei; Acetoncianidrina; Acetoncyaanhydrine; Acetoncyanhydrin; Acetone cyanhydrin; Acetone cyanohydrin, stabilized; Acetone-cyanohydrin; Acetonecyanhydrine; Acetonkyanhydrin; Alpha-hydroxyisobutyronitrile; CNH; Cyanhydrine d'acetone; RCRA waste no. P069; Rcra waste number P069; USAF rh-8

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

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