Mrv1652304272018482D          

 13 14  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    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
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4497

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H

> <INCHI_KEY>
DMBHHRLKUKUOEG-UHFFFAOYSA-N

> <FORMULA>
C12H11N

> <MOLECULAR_WEIGHT>
169.2224

> <EXACT_MASS>
169.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.256916463797264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenylaniline

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.413171591333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7829447294110857

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.54420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4497

> <NAME>
Diphenylamine

> <CAS>
122-39-4

> <SYNONYMS>
(phenylamino)-Benzene; (phenylamino)benzene; 2-Biphenylyl-N-pyridyl-Acetamide; 2-Biphenylyl-N-pyridylacetamide; Anilino-Benzene; Anilinobenzene; Benzenamine, N-phenyl-, styrenated; Big dipper; C6H5-NH-C6H5; Deccoscald 282; DFA; Difenylamin; Diphenpyramide; Diphenyl-amine; Diphenylamine indicator; Diphenylamine, acs; Diphenylamine, reaction product with 2,2,4-trimethylpentene; N,N-Diphenylamine; N-Fenylanilin; N-Phenyl-Aniline; N-Phenyl-Benzenamine; N-Phenylaniline; N-Phenylbenzenamine; N-Phenylbenzenamine, 9CI; N-Phenylbenzenamine, styrenated; N-Phenylbenzeneamine; Naugalube 428L; No scald; No scald dpa 283; No-scald; No-Scald DPA 283; Phenylaniline; Poly(diphenylamine); Pyridyl-biphenylyl-acetamide; Scaldip; Shield dpa; Styrenated diphenylamine; Styrene, reaction product with diphenylamine

> <TYPES>
Organic Compound; Pesticide; Amine; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

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