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Common name


procymidone

Formula


C13H11Cl2NO2

CAS


32809-16-8

IUPAC name


3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

SMILES


CC12CC2(C)C(=O)N(c2cc(cc(c2)Cl)Cl)C1=O

INCHI


InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3

Physicochemical Properties

Molecular weight:

283.017

Molar refractivity:

69.447

Num. bonds:

20

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

94.05

Lipophilicity

ALogP:

2.037

MLogP:

2.34

XLogP:

1.637

Water Solubility

CLogS:

-4.418

Geometric

PPSA-1:

295.592

PNSA-1:

293.828

RPCS:

5.176

RNCS:

7.788

THSA:

488.512

TPSA:

100.909

RHSA:

0.829

RPSA:

0.171

Electrostatic

RPCG:

0.198

RNCG:

0.224

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.05

AgroPAD

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

7

Num. arom. rings:

1

Num. rings:

3

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

34.14
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.953

QEF:

0.826

Gau:

5.08436