Geometry & MOs

Info

ID:	164984
PubChem CID:	74480372
Reduced:	SN3O5H22C23 (1)
Stoich.:	AB3C5D22E23 (1)
Weight, g/mol:	486.206267
ΔH_f, kcal/mol:	-138.16
Dipole, Da:	5.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766971
Charge, e:	1

Chem-info

IUPAC name:

2-(7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

Drug info:

PubChemData

Smile

CSCCC(C(=O)[O-])NC(=O)C1=CC=C(C=C1)N2C(=O)C3CC4=CC=CC=C4CN3C2=O

DOS

IR

Vibrations