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Common name


8-hydroxyquinoline sulfate

Formula


C18H16N2O6S

CAS


134-31-6

IUPAC name


8-quinolinol sulfate (2:1) (salt)

SMILES


c1cc2cccnc2c(c1)O.c1cc2cccnc2c(c1)O.OS(=O)(=O)O

INCHI


InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)

Physicochemical Properties

Molecular weight:

146.061

Molar refractivity:

44.836

Num. bonds:

12

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

11

Num. nitrogen atom:

1

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

2

Complexity of system:

34.02

Lipophilicity

ALogP:

-0.204

MLogP:

2.23

XLogP:

1.046

Water Solubility

CLogS:

-2.194

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 0

0

Frac. of Rot. bonds:

0

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

3

topoDiameter:

5

TopoPSA:

20.23
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.276

QEF:

0.393

Gau:

6.66381