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Common name


diclocymet

Formula


C15H18Cl2N2O

CAS


139920-32-4

IUPAC name


2-cyano-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide

SMILES


C[C@H](c1ccc(cc1Cl)Cl)N=C(C(C#N)C(C)(C)C)O

INCHI


InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12?/m1/s1

Physicochemical Properties

Molecular weight:

312.08

Molar refractivity:

84.853

Num. bonds:

20

Num. double bonds:

4

Num. triple bonds:

1

Num. heavy atoms:

20

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

20.05

Lipophilicity

ALogP:

2.758

MLogP:

2.56

XLogP:

3.058

Water Solubility

CLogS:

-4.457

Geometric

PPSA-1:

345.19

PNSA-1:

309.542

RPCS:

0.355

RNCS:

2.05

THSA:

585.901

TPSA:

81.507

RHSA:

0.895

RPSA:

0.105

Electrostatic

RPCG:

0.157

RNCG:

0.201

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.25

AgroPAD

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

40.86
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.661

QEF:

0.628

Gau:

4.46945