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Common name


boscalid

Formula


C18H12Cl2N2O

CAS


188425-85-6

IUPAC name


2-chloro-N-(4'-chlorobiphenyl-2-yl)nicotinamide

SMILES


c1ccc(c(c1)c1ccc(cc1)Cl)N=C(c1cccnc1Cl)O

INCHI


InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)

Physicochemical Properties

Molecular weight:

343.04

Molar refractivity:

99.282

Num. bonds:

25

Num. double bonds:

10

Num. triple bonds:

0

Num. heavy atoms:

23

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:

2

Complexity of system:

119.05

Lipophilicity

ALogP:

1.752

MLogP:

2.89

XLogP:

2.772

Water Solubility

CLogS:

-6.109

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.16

AgroPAD

Photostability

Num. arom. bonds:

16

Num. arom. atoms:

15

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

32.86
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.057

QEF:

0.368

Gau:

4.09919