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Common name


chlobenthiazone

Formula


C8H6ClNOS

CAS


63755-05-5

IUPAC name


4-chloro-3-methyl-2(3H)-benzothiazolone

SMILES


Cn1c2c(cccc2sc1=O)Cl

INCHI


InChI=1S/C8H6ClNOS/c1-10-7-5(9)3-2-4-6(7)12-8(10)11/h2-4H,1H3

Physicochemical Properties

Molecular weight:

198.986

Molar refractivity:

55.26

Num. bonds:

13

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

1

Num. oxygen atoms:

1

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

37.04

Lipophilicity

ALogP:

1.455

MLogP:

1.9

XLogP:

1.016

Water Solubility

CLogS:

-2.606

Geometric

PPSA-1:

266.441

PNSA-1:

218.582

RPCS:

10.147

RNCS:

19.087

THSA:

390.735

TPSA:

94.288

RHSA:

0.806

RPSA:

0.194

Electrostatic

RPCG:

0.349

RNCG:

0.345

Flexibility

Num. Rot. bonds: 0

0

Frac. of Rot. bonds:

0

AgroPAD

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

3

topoDiameter:

5

TopoPSA:

47.3
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.333

QEF:

0.668

Gau:

5.80669