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Common name


pentachlorophenyl laurate

Formula


C18H23Cl5O2

CAS


3772-94-9

IUPAC name


2,3,4,5,6-pentachlorophenyl dodecanoate

SMILES


CCCCCCCCCCCC(=O)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl

INCHI


InChI=1S/C18H23Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12(24)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-11H2,1H3

Physicochemical Properties

Molecular weight:

446.014

Molar refractivity:

71.022

Num. bonds:

25

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

5

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

25.07

Lipophilicity

ALogP:

1.125

MLogP:

2.67

XLogP:

8.427

Water Solubility

CLogS:

-9.478

Geometric

PPSA-1:

527.322

PNSA-1:

434.761

RPCS:

0

RNCS:

1.542

THSA:

929.902

TPSA:

32.181

RHSA:

0.967

RPSA:

0.033

Electrostatic

RPCG:

0.138

RNCG:

0.159

Flexibility

Num. Rot. bonds: 12

12

Frac. of Rot. bonds:

0.48

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

9

topoDiameter:

17

TopoPSA:

26.3
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.335

QEF:

0.404

Gau:

5.94381