Geometry & MOs

Info

ID:	185886
PubChem CID:	77365370
Reduced:	NSO3C9H15 (1)
Stoich.:	ABC3D9E15 (1)
Weight, g/mol:	528.217319
ΔH_f, kcal/mol:	-143.59
Dipole, Da:	6.42
IP(EA), eV:	-9.19(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[3-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]ethyl]-1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-5-sulfonamide;hydrochloride

Drug info:

PubChemData

Smile

CC(C(=O)N1CCCC1C(=O)O)SC

DOS

IR

Vibrations