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Common name


izopamfos

Formula


C13H32NO4P

CAS


83327-52-0

IUPAC name


methyl hydrogen phosphonate compound with 3-(isononyloxy)-1-propanamine (1:1)

SMILES


CCCCCCCCCOCCCN.COP(=O)O

INCHI


InChI=1S/C12H27NO.CH5O3P/c1-2-3-4-5-6-7-8-11-14-12-9-10-13;1-4-5(2)3/h2-13H2,1H3;5H,1H3,(H,2,3)

Physicochemical Properties

Molecular weight:

202.217

Molar refractivity:

44.947

Num. bonds:

13

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

14

Num. nitrogen atom:

1

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

13.02

Lipophilicity

ALogP:

-3.816

MLogP:

2.56

XLogP:

4.331

Water Solubility

CLogS:

-4.107

Geometric

PPSA-1:

586.489

PNSA-1:

163.034

RPCS:

1.551

RNCS:

4.569

THSA:

730.964

TPSA:

18.559

RHSA:

0.975

RPSA:

0.025

Electrostatic

RPCG:

0.083

RNCG:

0.315

Flexibility

Num. Rot. bonds: 11

11

Frac. of Rot. bonds:

0.846

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

36.87
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.063

QEF:

0.25

Gau:

5.78244