Geometry & MOs

Info

ID:	166086
PubChem CID:	74635647
Reduced:	N3O5C19H24 (1)
Stoich.:	A3B5C19D24 (1)
Weight, g/mol:	423.178078
ΔH_f, kcal/mol:	-69.31
Dipole, Da:	5.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771052
Charge, e:	1

Chem-info

IUPAC name:

2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl 3-(1-phenylpyrazol-4-yl)propanoate

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C=C(C=C1)OC)[N+](=O)[O-])[NH+](C)CC2=CC=CC=C2OC

DOS

IR

Vibrations