Geometry & MOs

Info

ID:	16715
PubChem CID:	475939
Reduced:	ClNO4C16H18 (1)
Stoich.:	ABC4D16E18 (1)
Weight, g/mol:	323.092436
ΔH_f, kcal/mol:	-160.7
Dipole, Da:	5.78
IP(EA), eV:	-8.61(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(8-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl)benzene-1,2-diol;chloride

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C(C[NH2+]C2)C3=CC(=C(C=C3)O)O)O.[Cl-]

DOS

IR

Vibrations