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Common name


phenamacril

Formula


C12H12N2O2

CAS


IUPAC name


ethyl 3-amino-2-cyano-3-phenyl-2-propenoate

SMILES


CCOC(=O)C(=C(c1ccccc1)N)C#N

INCHI


InChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3

Physicochemical Properties

Molecular weight:

216.09

Molar refractivity:

64.865

Num. bonds:

16

Num. double bonds:

5

Num. triple bonds:

1

Num. heavy atoms:

16

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

16.04

Lipophilicity

ALogP:

0.58

MLogP:

2.34

XLogP:

1.147

Water Solubility

CLogS:

-1.946

Geometric

PPSA-1:

372.372

PNSA-1:

213.096

RPCS:

2.628

RNCS:

2.215

THSA:

470.492

TPSA:

114.976

RHSA:

0.804

RPSA:

0.196

Electrostatic

RPCG:

0.209

RNCG:

0.213

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.25

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

76.11
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.696

QEF:

0.612

Gau:

6.27642