Geometry & MOs

Info

ID:	409915
PubChem CID:	135082702
Reduced:	O2N3H12C14 (1)
Stoich.:	A2B3C12D14 (1)
Weight, g/mol:	329.116427
ΔH_f, kcal/mol:	9.62
Dipole, Da:	6.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.488701
Charge, e:	0

Chem-info

IUPAC name:

5-isoquinolin-2-ium-2-yl-1-methyl-6-oxo-2-phenylpyrimidin-4-olate

Drug info:

PubChemData

Smile

CN1C=NC(=O)C(=C1O)[N+]2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations