Mrv1572004191601282D          

 20 21  0  0  0  0            999 V2000
   -2.1434   -1.2375    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004560

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C=C(CC2=CC=C(C=C2)N=C=O)C=C1)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O2/c1-12-2-3-14(9-16(12)18-11-20)8-13-4-6-15(7-5-13)17-10-19/h2-7,9H,8H2,1H3

> <INCHI_KEY>
OYVQDJGKYZFGDE-UHFFFAOYSA-N

> <FORMULA>
C16H12N2O2

> <MOLECULAR_WEIGHT>
264.284

> <EXACT_MASS>
264.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.36500843457525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-isocyanato-4-[(4-isocyanatophenyl)methyl]-1-methylbenzene

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
4.397572517666667

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3637231148297806

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
78.98040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isocyanato-4-[(4-isocyanatophenyl)methyl]-1-methylbenzene

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Methyldiphenylmethane-3,4-diisocyanate

> <CAS>
75790-84-0

$$$$