(1R,2S,5R)-2-ISOPROPYL-5-METHYLCYCLOHEXYL 2-CHLOROACETATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XHQPKRVACXDVNV-OUAUKWLOSA-N
Smiles CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCl
InChI
InChI=1S/C12H21ClO2/c1-8(2)10-5-4-9(3)6-11(10)15-12(14)7-13/h8-11H,4-7H2,1-3H3/t9-,10+,11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H21ClO2
Molecular Weight 232.75
AlogP 3.69
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2236865
PubChem 7058663
SureChEMBL SCHEMBL12191998
ZINC ZINC03865134
CONTENTS