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Common name


picarbutrazox

Formula


C20H23N7O3

CAS


500207-04-5

IUPAC name


1,1-dimethylethyl N-[6-[[[(Z)-[(1-methyl-1H-tetrazol-5-yl)phenylmethylene]amino]oxy]methyl]-2-pyridinyl]carbamate

SMILES


CC(C)(C)OC(=Nc1cccc(CO/N=C(/c2ccccc2)\c2nnnn2C)n1)O

INCHI


InChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12H,13H2,1-4H3,(H,21,22,28)/b24-17-

Physicochemical Properties

Molecular weight:

410.194

Molar refractivity:

57.457

Num. bonds:

32

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

30

Num. nitrogen atom:

7

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

8

Num. H-bond donors:

3

Complexity of system:

154.1

Lipophilicity

ALogP:

0.529

MLogP:

2.56

XLogP:

6.131

Water Solubility

CLogS:

-4.125

Geometric

PPSA-1:

594.545

PNSA-1:

321.478

RPCS:

1.452

RNCS:

3.429

THSA:

828.631

TPSA:

87.391

RHSA:

0.905

RPSA:

0.095

Electrostatic

RPCG:

0.13

RNCG:

0.151

Flexibility

Num. Rot. bonds: 8

8

Frac. of Rot. bonds:

0.25

AgroPAD

Photostability

Num. arom. bonds:

17

Num. arom. atoms:

17

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

125.7
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.426

QEF:

0.116

Gau:

5.6163