Geometry & MOs

Info

ID:	140013
PubChem CID:	52630737
Reduced:	ON3C23H25 (1)
Stoich.:	AB3C23D25 (1)
Weight, g/mol:	459.206602
ΔH_f, kcal/mol:	17.22
Dipole, Da:	6.2
IP(EA), eV:	-8.31(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[[6-(azepan-1-yl)pyridin-1-ium-3-yl]methyl]-3-morpholin-4-ylsulfonylbenzamide

Drug info:

PubChemData

Smile

C1CCCN(CC1)C2=NC=C(C=C2)CNC(=O)C3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations