Geometry & MOs

Info

ID:	166067
PubChem CID:	74632606
Reduced:	ClN3O4C21H22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	419.197569
ΔH_f, kcal/mol:	-29.12
Dipole, Da:	5.17
IP(EA), eV:	-8.95(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

C1CN(CCN1CCOC2=CC=CC=C2Cl)C(=O)C=CC3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations