Geometry & MOs

Info

ID:	409916
PubChem CID:	135082703
Reduced:	O2N3H15C20 (1)
Stoich.:	A2B3C15D20 (1)
Weight, g/mol:	330.124252
ΔH_f, kcal/mol:	20.09
Dipole, Da:	4.38
IP(EA), eV:	-8.99(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-hydroxy-5-isoquinolin-2-ium-2-yl-1-methyl-2-phenylpyrimidin-4-one

Drug info:

PubChemData

Smile

CN1C(=NC(=C(C1=O)[N+]2=CC3=CC=CC=C3C=C2)[O-])C4=CC=CC=C4

DOS

IR

Vibrations