Geometry & MOs

Info

ID:	216658
PubChem CID:	85086570
Reduced:	N3O5H10C13 (1)
Stoich.:	A3B5C10D13 (1)
Weight, g/mol:	290.125314
ΔH_f, kcal/mol:	-133.68
Dipole, Da:	8.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.183364
Charge, e:	1

Chem-info

IUPAC name:

ethyl 6-cyano-5-(ethylamino)-4-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC2=NC(=O)C(=O)[N+]3=C2C(=C1)NC(=O)C3CCC(=O)O

DOS

IR

Vibrations