Common name
metrafenone
Formula
C19H21BrO5
CAS
220899-03-6
IUPAC name
(3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanone
SMILES
Cc1cc(c(c(c1C(=O)c1c(C)c(ccc1OC)Br)OC)OC)OC
INCHI
InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3
Physicochemical Properties
Molecular weight:
Molar refractivity:
Num. bonds:
Num. double bonds:
Num. triple bonds:
Num. heavy atoms:
Num. nitrogen atom:
Num. oxygen atoms:
Num. sulphur atoms :
Num. P atoms:
Num. halogen atoms:
Num. H-bond acc:
Num. H-bond donors:
Complexity of system:
Lipophilicity
ALogP:
MLogP:
XLogP:
Water Solubility
CLogS:
Geometric
PPSA-1:
PNSA-1:
RPCS:
RNCS:
THSA:
TPSA:
RHSA:
RPSA:
Electrostatic
RPCG:
RNCG:
Flexibility
Num. Rot. bonds: 6
Frac. of Rot. bonds:
AgroPAD
Photostability
Num. arom. bonds:
Num. arom. atoms:
Num. arom. rings:
Num. rings:
Topological
topoRadius:
topoDiameter:
TopoPSA:
Fungicide-likeness scores
The higher the score, the better the fungicide-likeness
RDL:
QEF:
Gau: