Geometry & MOs

Info

ID:	401721
PubChem CID:	135052274
Reduced:	SN2O4C13H14 (1)
Stoich.:	AB2C4D13E14 (1)
Weight, g/mol:	199.087138
ΔH_f, kcal/mol:	-23.66
Dipole, Da:	10.55
IP(EA), eV:	-8.07(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(2-aminoisoquinolin-2-ium-1-yl)prop-2-yn-1-ol

Drug info:

PubChemData

Smile

CS(=O)(=O)[O-].C1=CC=C2C(=C1)C=C[N+](=C2C#CCO)N

DOS

IR

Vibrations