Geometry & MOs

Info

ID:	175987
PubChem CID:	75978822
Reduced:	ON6C19H27 (1)
Stoich.:	AB6C19D27 (1)
Weight, g/mol:	444.266245
ΔH_f, kcal/mol:	50.26
Dipole, Da:	4.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.914479
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CC(C)(C)N1C2=NC(=NC(=O)C2C=N1)NCC3=CC(=CC=C3)C[NH+](C)C

DOS

IR

Vibrations