Geometry & MOs

Info

ID:	192745
PubChem CID:	78307833
Reduced:	ON7C25H37 (1)
Stoich.:	AB7C25D37 (1)
Weight, g/mol:	597.379124
ΔH_f, kcal/mol:	21.77
Dipole, Da:	5.34
IP(EA), eV:	-8.48(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1CC2CC(C(=O)NC2CC1C)C(C3=NN=NN3CC4=CC=CC=C4)N5CCN(CC5)C

DOS

IR

Vibrations