Responsive image

Common name


halacrinate

Formula


C12H7BrClNO2

CAS


34462-96-9

IUPAC name


7-bromo-5-chloro-8-quinolinyl 2-propenoate

SMILES


C=CC(=O)Oc1c(cc(c2cccnc12)Cl)Br

INCHI


InChI=1S/C12H7BrClNO2/c1-2-10(16)17-12-8(13)6-9(14)7-4-3-5-15-11(7)12/h2-6H,1H2

Physicochemical Properties

Molecular weight:

311.943

Molar refractivity:

72.1

Num. bonds:

18

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

52.05

Lipophilicity

ALogP:

1.837

MLogP:

2.23

XLogP:

2.836

Water Solubility

CLogS:

-4.682

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.167

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

26.3
Responsive image

Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.885

QEF:

0.669

Gau:

6.82379