Responsive image

Common name


chlozolinate

Formula


C13H11Cl2NO5

CAS


84332-86-5

IUPAC name


ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-5-oxazolidinecarboxylate

SMILES


CCOC(=O)C1(C)C(=O)N(c2cc(cc(c2)Cl)Cl)C(=O)O1

INCHI


InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3

Physicochemical Properties

Molecular weight:

331.001

Molar refractivity:

74.268

Num. bonds:

22

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

1

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

6

Num. H-bond donors:

0

Complexity of system:

64.08

Lipophilicity

ALogP:

1.485

MLogP:

2.01

XLogP:

1.667

Water Solubility

CLogS:

-3.689

Geometric

PPSA-1:

317.116

PNSA-1:

355.66

RPCS:

1.32

RNCS:

1.464

THSA:

545.32

TPSA:

127.455

RHSA:

0.811

RPSA:

0.189

Electrostatic

RPCG:

0.194

RNCG:

0.162

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.182

AgroPAD

Photostability

Num. arom. bonds:

7

Num. arom. atoms:

7

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

69.67
Responsive image

Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.256

QEF:

0.597

Gau:

5.85401