Geometry & MOs

Info

ID:	409917
PubChem CID:	135082704
Reduced:	O2N3H16C20 (1)
Stoich.:	A2B3C16D20 (1)
Weight, g/mol:	315.100777
ΔH_f, kcal/mol:	30.71
Dipole, Da:	8.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.161349
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=C(C(=O)N=C1C2=CC=CC=C2)[N+]3=CC4=CC=CC=C4C=C3)O

DOS

IR

Vibrations