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Common name


oxpoconazole

Formula


C19H24ClN3O2

CAS


134074-64-9

IUPAC name


2-[3-(4-chlorophenyl)propyl]-3-(1H-imidazol-1-ylcarbonyl)-2,4,4-trimethyloxazolidine

SMILES


CC1(C)COC(C)(CCCc2ccc(cc2)Cl)N1C(=O)n1ccnc1

INCHI


InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3

Physicochemical Properties

Molecular weight:

361.156

Molar refractivity:

96.298

Num. bonds:

27

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

129.06

Lipophilicity

ALogP:

-1.179

MLogP:

2.89

XLogP:

1.858

Water Solubility

CLogS:

-4.645

Geometric

PPSA-1:

414.769

PNSA-1:

204.562

RPCS:

0.567

RNCS:

2.257

THSA:

557.376

TPSA:

61.955

RHSA:

0.9

RPSA:

0.1

Electrostatic

RPCG:

0.167

RNCG:

0.192

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.185

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

41.9
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.229

QEF:

0.386

Gau:

6.30195