Geometry & MOs

Info

ID:	401740
PubChem CID:	135052391
Reduced:	ClN2O2H13C14 (1)
Stoich.:	AB2C2D13E14 (1)
Weight, g/mol:	340.088164
ΔH_f, kcal/mol:	-36.73
Dipole, Da:	4.43
IP(EA), eV:	-9.17(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methanesulfonate;3-(2-phenylethynyl)isoquinolin-2-ium-2-amine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations