Geometry & MOs

Info

ID:	164830
PubChem CID:	74459733
Reduced:	ON6C27H41 (1)
Stoich.:	AB6C27D41 (1)
Weight, g/mol:	464.32636
ΔH_f, kcal/mol:	17.37
Dipole, Da:	8.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.812457
Charge, e:	0

Chem-info

IUPAC name:

3-[[(1-cyclopentyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1CCC2CC(C(=O)NC2C1C)C[NH+](CCC3=CC=CC=C3)CC4=NN=NN4C5CCCC5

DOS

IR

Vibrations