Responsive image

Common name


jiaxiangjunzhi

Formula


C23H22O6

CAS


850881-30-0

IUPAC name


methyl (?E)-2-[[(3,4-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]-?-(methoxymethylene)benzeneacetate

SMILES


Cc1c(C)c(=O)oc2cc(ccc12)OCc1ccccc1/C(=C\OC)/C(=O)OC

INCHI


InChI=1S/C23H22O6/c1-14-15(2)22(24)29-21-11-17(9-10-18(14)21)28-12-16-7-5-6-8-19(16)20(13-26-3)23(25)27-4/h5-11,13H,12H2,1-4H3/b20-13+

Physicochemical Properties

Molecular weight:

395.149

Molar refractivity:

Num. bonds:

31

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

29

Num. nitrogen atom:

0

Num. oxygen atoms:

6

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

149.06

Lipophilicity

ALogP:

MLogP:

3.33

XLogP:

Water Solubility

CLogS:

-6.209

Geometric

PPSA-1:

589.705

PNSA-1:

245.516

RPCS:

1.594

RNCS:

1.757

THSA:

743.704

TPSA:

91.517

RHSA:

0.89

RPSA:

0.11

Electrostatic

RPCG:

0.115

RNCG:

0.219

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.194

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

35.53
Responsive image

Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0

QEF:

0.304

Gau:

4.47784