Geometry & MOs

Info

ID:	52184
PubChem CID:	12014984
Reduced:	NOH13C16 (1)
Stoich.:	ABC13D16 (1)
Weight, g/mol:	251.094629
ΔH_f, kcal/mol:	21.44
Dipole, Da:	3.64
IP(EA), eV:	-8.83(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]phenol

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CN=C2CC3=CC=CC=C3O

DOS

IR

Vibrations