Geometry & MOs

Info

ID:	165528
PubChem CID:	74561237
Reduced:	O3N7C29H33 (1)
Stoich.:	A3B7C29D33 (1)
Weight, g/mol:	279.121906
ΔH_f, kcal/mol:	45.51
Dipole, Da:	9.8
IP(EA), eV:	-8.19(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=CC(=C(C3=NN=NN3CC4CCCO4)N5CCN(CC5)C6=CC=CC=C6OC)C(=O)N=C2C(=C1)C

DOS

IR

Vibrations