Geometry & MOs

Info

ID:	137916
PubChem CID:	52283615
Reduced:	OSN2C16H22 (1)
Stoich.:	ABC2D16E22 (1)
Weight, g/mol:	447.206602
ΔH_f, kcal/mol:	-1.26
Dipole, Da:	1.7
IP(EA), eV:	-8.79(-0.24)
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-(dimethylsulfamoyl)-4-methoxybenzamide

Drug info:

PubChemData

Smile

CC(C)(C)C1=CN=C(O1)CN2CCC[C@H]2C3=CSC=C3

DOS

IR

Vibrations