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Common name


diphenylamine

Formula


C12H11N

CAS


122-39-4

IUPAC name


N-phenylbenzenamine

SMILES


c1ccc(cc1)Nc1ccccc1

INCHI


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

Physicochemical Properties

Molecular weight:

169.089

Molar refractivity:

63.867

Num. bonds:

14

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

13

Num. nitrogen atom:

1

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

40.01

Lipophilicity

ALogP:

1.493

MLogP:

2.67

XLogP:

1.894

Water Solubility

CLogS:

-3.446

Geometric

PPSA-1:

275.099

PNSA-1:

207.185

RPCS:

3.483

RNCS:

1.945

THSA:

476.276

TPSA:

17.259

RHSA:

0.988

RPSA:

0.012

Electrostatic

RPCG:

0.167

RNCG:

0.324

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.143

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

12.03
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.172

QEF:

0.556

Gau:

5.98122