Geometry & MOs

Info

ID:	73307
PubChem CID:	48417403
Reduced:	F3O3N6H15C17 (1)
Stoich.:	A3B3C6D15E17 (1)
Weight, g/mol:	328.103236
ΔH_f, kcal/mol:	-109.89
Dipole, Da:	4.51
IP(EA), eV:	-9.61(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)N2C(=C(C=N2)C#N)N)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

DOS

IR

Vibrations