Geometry & MOs

Info

ID:	354234
PubChem CID:	127286198
Reduced:	ClN3O3C18H26 (1)
Stoich.:	AB3C3D18E26 (1)
Weight, g/mol:	379.166269
ΔH_f, kcal/mol:	-94.76
Dipole, Da:	3.73
IP(EA), eV:	-8.96(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide

Drug info:

PubChemData

Smile

CC(CNC(=O)NCC1=CC2=C(C(=C1)Cl)OCCCO2)N(C)C3CC3

DOS

IR

Vibrations