Geometry & MOs

Info

ID:	121640
PubChem CID:	50775698
Reduced:	ClO4N6C25H25 (1)
Stoich.:	AB4C6D25E25 (1)
Weight, g/mol:	478.176481
ΔH_f, kcal/mol:	-97.63
Dipole, Da:	3.36
IP(EA), eV:	-9.01(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-cyclopentyl-2-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)CN2C(=O)N3C4=C(C=CC(=C4)C(=O)NC5CCCC5)C(=O)N(C3=N2)C)Cl

DOS

IR

Vibrations