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Common name


furfural

Formula


C5H4O2

CAS


35796

IUPAC name


2-furancarboxaldehyde

SMILES


c1cc(C=O)oc1

INCHI


InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

Physicochemical Properties

Molecular weight:

96.021

Molar refractivity:

27.12

Num. bonds:

7

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

7

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

7.02

Lipophilicity

ALogP:

-0.379

MLogP:

1.79

XLogP:

0.418

Water Solubility

CLogS:

-1.019

Geometric

PPSA-1:

280.508

PNSA-1:

190.307

RPCS:

12.653

RNCS:

22.978

THSA:

370.797

TPSA:

100.018

RHSA:

0.788

RPSA:

0.212

Electrostatic

RPCG:

0.258

RNCG:

0.468

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.143

AgroPAD

Photostability

Num. arom. bonds:

5

Num. arom. atoms:

5

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

2

topoDiameter:

4

TopoPSA:

30.21
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.854

QEF:

0.603

Gau:

4.39481