Geometry & MOs

Info

ID:	401720
PubChem CID:	135052272
Reduced:	BrON2C19H23 (1)
Stoich.:	ABC2D19E23 (1)
Weight, g/mol:	294.067428
ΔH_f, kcal/mol:	-15.52
Dipole, Da:	3.59
IP(EA), eV:	-8.44(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(N=C1)NC(CC(=O)C(C)(C)C)C2=CC=CC=C2)Br

DOS

IR

Vibrations