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Common name


dinoterbon

Formula


C13H16N2O7

CAS


6073-72-9

IUPAC name


2-(1,1-dimethylethyl)-4,6-dinitrophenyl ethyl carbonate

SMILES


CCOC(=O)Oc1c(cc(cc1N(=O)=O)N(=O)=O)C(C)(C)C

INCHI


InChI=1S/C13H16N2O7/c1-5-21-12(16)22-11-9(13(2,3)4)6-8(14(17)18)7-10(11)15(19)20/h6-7H,5H2,1-4H3

Physicochemical Properties

Molecular weight:

312.096

Molar refractivity:

72.259

Num. bonds:

22

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

2

Num. oxygen atoms:

7

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

22.09

Lipophilicity

ALogP:

3.556

MLogP:

1.9

XLogP:

3.515

Water Solubility

CLogS:

-3.229

Geometric

PPSA-1:

343.785

PNSA-1:

278.926

RPCS:

0.709

RNCS:

2.311

THSA:

581.766

TPSA:

49.041

RHSA:

0.934

RPSA:

0.066

Electrostatic

RPCG:

0.268

RNCG:

0.191

Flexibility

Num. Rot. bonds: 7

7

Frac. of Rot. bonds:

0.318

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

121.81
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.786

QEF:

0.647

Gau:

5.65862