Geometry & MOs

Info

ID:	165529
PubChem CID:	74561501
Reduced:	N3O4C13H17 (1)
Stoich.:	A3B4C13D17 (1)
Weight, g/mol:	280.129731
ΔH_f, kcal/mol:	-110.45
Dipole, Da:	8.5
IP(EA), eV:	-10.27(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-butyl-1,3-dimethyl-2,4-dioxo-4aH-pyrrolo[2,3-d]pyrimidin-1-ium-6-carboxylic acid

Drug info:

PubChemData

Smile

CCCCN1C(=CC2C1=[N+](C(=O)N(C2=O)C)C)C(=O)[O-]

DOS

IR

Vibrations