Geometry & MOs

Info

ID:	166510
PubChem CID:	74702189
Reduced:	ON7C28H42 (1)
Stoich.:	AB7C28D42 (1)
Weight, g/mol:	464.32636
ΔH_f, kcal/mol:	31.67
Dipole, Da:	10.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764160
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC(C2CC(C(=O)NC2C1)C(C3=NN=NN3C4CCCC4)[NH+]5CCN(CC5)C6=CC=CC=C6)C

DOS

IR

Vibrations