Mrv0541 02241204312D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0777

> <DATABASE_NAME>
t3db

> <SMILES>
N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/CHNO/c2-1-3/h2H

> <INCHI_KEY>
OWIKHYCFFJSOEH-UHFFFAOYSA-N

> <FORMULA>
CHNO

> <MOLECULAR_WEIGHT>
43.0247

> <EXACT_MASS>
43.005813659

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.0848256430285206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carboximidoyloxidane

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-0.26629559599999997

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.480262327005613

> <JCHEM_POLAR_SURFACE_AREA>
40.92

> <JCHEM_REFRACTIVITY>
18.856400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocyanic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0777

> <NAME>
Isocyanic acid

> <CAS>
75-13-8

> <SYNONYMS>
Carbimide; HN=C=O; HNCO; Hydrogen isocyanate; Hydrogen isocyanide; ICA; Isocyanate; Isozyansaeure; Jhydridonitrato)oxidocarbon; Methenamide; OxidoazanedIIdocarbon; Oxomethanimine; [C(NH)O]

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

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