Geometry & MOs

Info

ID:	166820
PubChem CID:	74738017
Reduced:	N3O3C23H34 (1)
Stoich.:	A3B3C23D34 (1)
Weight, g/mol:	396.228717
ΔH_f, kcal/mol:	-114.69
Dipole, Da:	8.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757427
Charge, e:	1

Chem-info

IUPAC name:

[2-(4-methoxyphenyl)azepan-1-yl]-(4-morpholin-4-ylpyridin-1-ium-2-yl)methanone

Drug info:

PubChemData

Smile

CC(=O)N1CC(OC2=CC=CC=C21)C(=O)NCC3(CCCCC3)[NH+]4CCCCC4

DOS

IR

Vibrations