Mrv1572004191601112D          

 12 12  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    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
   -0.0000   -1.6500    0.0000 C   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   -0.4125    0.0000 C   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
    0.7145   -1.2375    0.0000 N   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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004114

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C=NC1=CC=C(C=C1)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H

> <INCHI_KEY>
ALQLPWJFHRMHIU-UHFFFAOYSA-N

> <FORMULA>
C8H4N2O2

> <MOLECULAR_WEIGHT>
160.132

> <EXACT_MASS>
160.027277377

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.62732752772866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-diisocyanatobenzene

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.7923571013333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6784951654435512

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
44.202

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, 1,4-diisocyanato-

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-Phenylene diisocyanate

> <CAS>
104-49-4

> <SYNONYMS>
Benzene, 1,4-diisocyanato-

$$$$