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Common name


iprovalicarb

Formula


C18H28N2O3

CAS


140923-17-7

IUPAC name


1-methylethyl N-[(1S)-2-methyl-1-[[[1-(4-methylphenyl)ethyl]amino]carbonyl]propyl]carbamate

SMILES


CC(C)[C@@H](C(=NC(C)c1ccc(C)cc1)O)N=C(O)OC(C)C

INCHI


InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1

Physicochemical Properties

Molecular weight:

320.21

Molar refractivity:

92.335

Num. bonds:

23

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

2

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

2

Complexity of system:

23.05

Lipophilicity

ALogP:

1.404

MLogP:

2.89

XLogP:

3.127

Water Solubility

CLogS:

-3.065

Geometric

PPSA-1:

524.337

PNSA-1:

162.819

RPCS:

0.467

RNCS:

1.365

THSA:

629.124

TPSA:

71.689

RHSA:

0.916

RPSA:

0.084

Electrostatic

RPCG:

0.177

RNCG:

0.157

Flexibility

Num. Rot. bonds: 9

9

Frac. of Rot. bonds:

0.391

AgroPAD

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

10

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

43.37
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.098

QEF:

0.374

Gau:

4.71206