Geometry & MOs

Info

ID:	192068
PubChem CID:	78221617
Reduced:	SO3N5C22H30 (1)
Stoich.:	AB3C5D22E30 (1)
Weight, g/mol:	355.094349
ΔH_f, kcal/mol:	-88.98
Dipole, Da:	5.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.879669
Charge, e:	1

Chem-info

IUPAC name:

2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)phthalazin-2-ium-1,4-dione

Drug info:

PubChemData

Smile

CCC1=C(C(=CC=C1)CC)NC(=O)CSC2=[N+](C3C(=N2)N(C(=O)N(C3=O)C)C)C(C)C

DOS

IR

Vibrations