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Common name


nuarimol

Formula


C17H12ClFN2O

CAS


63284-71-9

IUPAC name


?-(2-chlorophenyl)-?-(4-fluorophenyl)-5-pyrimidinemethanol

SMILES


c1ccc(c(c1)C(c1ccc(cc1)F)(c1cncnc1)O)Cl

INCHI


InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H

Physicochemical Properties

Molecular weight:

314.062

Molar refractivity:

92.457

Num. bonds:

24

Num. double bonds:

9

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

114.05

Lipophilicity

ALogP:

0.43

MLogP:

2.78

XLogP:

0.19

Water Solubility

CLogS:

-5.372

Geometric

PPSA-1:

325.579

PNSA-1:

271.178

RPCS:

2.047

RNCS:

4.473

THSA:

462.592

TPSA:

134.165

RHSA:

0.775

RPSA:

0.225

Electrostatic

RPCG:

0.135

RNCG:

0.238

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.125

AgroPAD

Photostability

Num. arom. bonds:

18

Num. arom. atoms:

18

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

46.01
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.429

QEF:

0.48

Gau:

6.25368