Mrv0541 02241205232D          

  7  6  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM001423

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCN=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3

> <INCHI_KEY>
HNHVTXYLRVGMHD-UHFFFAOYSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.1311

> <EXACT_MASS>
99.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.085249722999887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isocyanatobutane

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.2812794843333335

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.055761448056184

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
27.2118

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl isocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1666

> <NAME>
n-Butyl isocyanate

> <CAS>
111-36-4

> <SYNONYMS>
1-Butyl isocyanate; 1-Isocyanatobutane; BIC; Butane, 1-isocyanato-; Butyl isocyanate; butyl isocyanate; Isocyanic acid N-butyl ester; Isocyanic acid, butyl ester; N-Butyl isocyanate; N-butyl isocyanate; N-Butyl isocyanic acid; n-C4H9NCO

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

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