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Common name


triforine

Formula


C10H14Cl6N4O2

CAS


26644-46-2

IUPAC name


N,N'-[1,4-piperazinediylbis(2,2,2-trichloroethylidene)]bis[formamide]

SMILES


C1CN(CCN1C(C(Cl)(Cl)Cl)N=CO)C(C(Cl)(Cl)Cl)N=CO

INCHI


InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)

Physicochemical Properties

Molecular weight:

431.925

Molar refractivity:

90.466

Num. bonds:

22

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

4

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

6

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

22.12

Lipophilicity

ALogP:

2.306

MLogP:

1.24

XLogP:

2.254

Water Solubility

CLogS:

-2.479

Geometric

PPSA-1:

225.3

PNSA-1:

401.81

RPCS:

0.799

RNCS:

4.492

THSA:

541.374

TPSA:

85.737

RHSA:

0.863

RPSA:

0.137

Electrostatic

RPCG:

0.129

RNCG:

0.124

Flexibility

Num. Rot. bonds: 8

8

Frac. of Rot. bonds:

0.364

AgroPAD

Photostability

Num. arom. bonds:

2

Num. arom. atoms:

4

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

40.62
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.955

QEF:

0.317

Gau:

6.11968