Common name
barthrin
Formula
C18H21ClO4
CAS
70-43-9
IUPAC name
(6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
SMILES
CC(=CC1C(C(=O)OCc2cc3c(cc2Cl)OCO3)C1(C)C)C
INCHI
InChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3
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:
Frac. of Rot. bonds:
Photostability
Num. arom. bonds:
Num. arom. atoms:
Num. arom. rings:
Num. rings:
Topological
topoRadius:
topoDiameter:
TopoPSA:
Radar annotation
Insecticide-likeness scores
The higher the score, the better the insecticide-likeness
RDL:
QEI:
Gau: