Synonyms: para-chloroamphetamine
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
1
|
Hydrogen bond donors
|
1
|
Rotatable bonds
|
2
|
Topological polar surface area
|
26.02
|
Molecular weight
|
169.07
|
XLogP
|
2.38
|
No. Lipinski's rules broken
|
0
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
CC(Cc1ccc(cc1)Cl)N
|
Isomeric SMILES
|
CC(Cc1ccc(cc1)Cl)N
|
InChI
|
InChI=1S/C9H12ClN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
|
InChI Key
|
WWPITPSIWMXDPE-UHFFFAOYSA-N
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|