Mrv0541 09051417092D          

 14 15  0  0  0  0            999 V2000
   -0.7145    1.2375    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
   -2.1434   -0.4125    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    2.0625    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
   -2.1434   -1.2375    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
   -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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0026

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2

> <INCHI_KEY>
HFACYLZERDEVSX-UHFFFAOYSA-N

> <FORMULA>
C12H12N2

> <MOLECULAR_WEIGHT>
184.2371

> <EXACT_MASS>
184.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.051559342173597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-aminophenyl)aniline

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.9626192699999998

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.725509549814546

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
60.59500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0026

> <NAME>
Benzidine

> <CAS>
92-87-5

> <SYNONYMS>
4'-Amino[1,1'-biphenyl]-4-ylamine; 4, 4'-Biphenylenediamine; 4,4'-Bianiline; 4,4'-Biphenyldiamine; 4,4'-Biphenylenediamine; 4,4'-Diamino-1,1'-biphenyl; 4,4'-Diaminobiphenyl; 4,4'-Diaminodiphenyl; 4,4'-Diphenylenediamine; Benzidin; Biphenyl -4,4'-ylenediamine; Fast Corinth Base B; p,p'-Bianiline; p,p'-Diaminobiphenyl; p,p'-Dianiline; p,p-Bianiline; p-Diaminodiphenyl; [1,1'-Biphenyl]-4,4'-diamine; {[1,} 1'-Biphenyl]-4,4'-diamine

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

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