Geometry & MOs

Info

ID:	172703
PubChem CID:	75542157
Reduced:	O3N5C18H22 (1)
Stoich.:	A3B5C18D22 (1)
Weight, g/mol:	354.156615
ΔH_f, kcal/mol:	-60.14
Dipole, Da:	6.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784311
Charge, e:	1

Chem-info

IUPAC name:

N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazolin-4-ium-8-carboxamide

Drug info:

PubChemData

Smile

CC(C)CC[N+]1=C2N=NC(=O)N2C3=C(C1=O)C=CC(=C3)C(=O)NC(C)C

DOS

IR

Vibrations