Mrv1652305261923522D          

  9  9  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.8250    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1659

> <DATABASE_NAME>
t3db

> <SMILES>
O=C=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H

> <INCHI_KEY>
DGTNSSLYPYDJGL-UHFFFAOYSA-N

> <FORMULA>
C7H5NO

> <MOLECULAR_WEIGHT>
119.1207

> <EXACT_MASS>
119.037113787

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.696872682282038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isocyanatobenzene

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.8828014586666666

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.775267366309488

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
35.129999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl isocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1659

> <NAME>
Phenyl isocyanate

> <CAS>
103-71-9

> <SYNONYMS>
Additive ti; Benzene,isocyanate; Carbanil; Fenylisokyanat; Isocyanatobenzene; Isocyanic acid, phenyl ester; Isocyanic acid, phenyl ester (8ci); Karbanil; Mondur p; Phenyl carbonimide; Phenyl ester OF isocyanic acid; Phenyl isocyanic acid; Phenylcarbimide; PHNCO; PI

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

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