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Common name


trichlamide

Formula


C13H16Cl3NO3

CAS


70193-21-4

IUPAC name


N-(1-butoxy-2,2,2-trichloroethyl)-2-hydroxybenzamide

SMILES


CCCCOC(C(Cl)(Cl)Cl)N=C(c1ccccc1O)O

INCHI


InChI=1S/C13H16Cl3NO3/c1-2-3-8-20-12(13(14,15)16)17-11(19)9-6-4-5-7-10(9)18/h4-7,12,18H,2-3,8H2,1H3,(H,17,19)

Physicochemical Properties

Molecular weight:

339.02

Molar refractivity:

80.952

Num. bonds:

20

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

2

Num. H-bond donors:

2

Complexity of system:

20.07

Lipophilicity

ALogP:

1.163

MLogP:

2.12

XLogP:

4.297

Water Solubility

CLogS:

-3.989

Geometric

PPSA-1:

389.401

PNSA-1:

332.638

RPCS:

0

RNCS:

4.199

THSA:

655.804

TPSA:

97.542

RHSA:

0.908

RPSA:

0.092

Electrostatic

RPCG:

0.161

RNCG:

0.19

Flexibility

Num. Rot. bonds: 8

8

Frac. of Rot. bonds:

0.4

AgroPAD

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

46.53
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.229

QEF:

0.494

Gau:

6.59154