Geometry & MOs

Info

ID:	139880
PubChem CID:	52611247
Reduced:	NSO2C18H23 (1)
Stoich.:	ABC2D18E23 (1)
Weight, g/mol:	428.174094
ΔH_f, kcal/mol:	-71.03
Dipole, Da:	3.45
IP(EA), eV:	-8.86(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-[(4-cyanophenyl)methyl]amino]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

C[C@H]1CCCC[C@H]1OCCNC(=O)C2=CC3=CC=CC=C3S2

DOS

IR

Vibrations