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Common name


diethyl pyrocarbonate

Formula


C6H10O5

CAS


1609-47-8

IUPAC name


diethyl dicarbonate

SMILES


CCOC(=O)OC(=O)OCC

INCHI


InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

162.053

Molar refractivity:

33.917

Num. bonds:

10

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

11

Num. nitrogen atom:

0

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

10.05

Lipophilicity

ALogP:

1.592

MLogP:

1.57

XLogP:

1.879

Water Solubility

CLogS:

-0.573

Geometric

PPSA-1:

397.813

PNSA-1:

242.948

RPCS:

3.2

RNCS:

6.936

THSA:

511.209

TPSA:

129.552

RHSA:

0.798

RPSA:

0.202

Electrostatic

RPCG:

0.314

RNCG:

0.221

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.6

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

61.83
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.722

QEF:

0.536

Gau:

6.69643