Geometry & MOs

Info

ID:	396288
PubChem CID:	135027933
Reduced:	NOC17H21 (1)
Stoich.:	ABC17D21 (1)
Weight, g/mol:	401.083413
ΔH_f, kcal/mol:	23.25
Dipole, Da:	3.39
IP(EA), eV:	-8.67(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium

Drug info:

PubChemData

Smile

CC(=O)C(=CN(CC=C)CC1=CC=CC=C1)CC=C

DOS

IR

Vibrations