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Common name


chlorodinitronaphthalenes

Formula


C10H5ClN2O4

CAS


2401-85-6

IUPAC name


1-chloro-2,4-dinitronaphthalene

SMILES


c1ccc2c(c1)c(cc(c2Cl)N(=O)=O)N(=O)=O

INCHI


InChI=1S/C10H5ClN2O4/c11-10-7-4-2-1-3-6(7)8(12(14)15)5-9(10)13(16)17/h1-5H

Physicochemical Properties

Molecular weight:

251.994

Molar refractivity:

60.304

Num. bonds:

18

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

2

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

52.07

Lipophilicity

ALogP:

2.743

MLogP:

1.79

XLogP:

2.547

Water Solubility

CLogS:

-3.656

Geometric

PPSA-1:

195.886

PNSA-1:

346.839

RPCS:

0.877

RNCS:

7.201

THSA:

542.726

TPSA:

0

RHSA:

1

RPSA:

0

Electrostatic

RPCG:

0.179

RNCG:

0.148

Flexibility

Num. Rot. bonds: 2

2

Frac. of Rot. bonds:

0.111

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

10

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

86.28
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.029

QEF:

0.496

Gau:

5.25006