Geometry & MOs

Info

ID:	175733
PubChem CID:	75942453
Reduced:	N3O3C26H33 (1)
Stoich.:	A3B3C26D33 (1)
Weight, g/mol:	439.241925
ΔH_f, kcal/mol:	-87.57
Dipole, Da:	3.65
IP(EA), eV:	-8.32(0.12)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[[3-(azepan-1-ium-1-ylmethyl)phenyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2CC(CC2=O)C(=O)NCC3=CC(=CC=C3)CN4CCCCCC4

DOS

IR

Vibrations