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Common name


proquinazid

Formula


C14H17IN2O2

CAS


189278-12-4

IUPAC name


6-iodo-2-propoxy-3-propyl-4(3H)-quinazolinone

SMILES


CCCn1c(=O)c2cc(ccc2nc1OCCC)I

INCHI


InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3

Physicochemical Properties

Molecular weight:

372.033

Molar refractivity:

83.419

Num. bonds:

20

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

58.05

Lipophilicity

ALogP:

0.544

MLogP:

2.45

XLogP:

2.868

Water Solubility

CLogS:

-4.984

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

57.154

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.25

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

41.9
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.441

QEF:

0.693

Gau:

4.12418