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Common name


chloraniformethan

Formula


C9H7Cl5N2O

CAS


20856-57-9

IUPAC name


N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)amino]ethyl]formamide

SMILES


c1cc(c(cc1NC(C(Cl)(Cl)Cl)N=CO)Cl)Cl

INCHI


InChI=1S/C9H7Cl5N2O/c10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h1-4,8,16H,(H,15,17)

Physicochemical Properties

Molecular weight:

333.9

Molar refractivity:

75.926

Num. bonds:

17

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

5

Num. H-bond acc:

2

Num. H-bond donors:

2

Complexity of system:

17.08

Lipophilicity

ALogP:

2.39

MLogP:

1.57

XLogP:

3.644

Water Solubility

CLogS:

-4.66

Geometric

PPSA-1:

188.474

PNSA-1:

393.8

RPCS:

2.553

RNCS:

5.627

THSA:

531.391

TPSA:

82.331

RHSA:

0.913

RPSA:

0.087

Electrostatic

RPCG:

0.199

RNCG:

0.192

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.294

AgroPAD

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

29.1
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.364

QEF:

0.508

Gau:

6.43654