Keyword(s): Human Neurotoxin
Molecule Category Salt-form
EPA CompTox DTXSID20196459

Structure

InChI Key IYETZZCWLLUHIJ-YDALLXLXSA-N
Smiles Cl.C[C@@H](CC1=CC=CC=C1)N(C)CC#C
InChI
InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18ClN
Molecular Weight 223.11
AlogP 2.6
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 3.24
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 4528-52-3
NORMAN SUSDAT