Geometry & MOs

Info

ID:	121603
PubChem CID:	50774809
Reduced:	F2O4N5H25C26 (1)
Stoich.:	A2B4C5D25E26 (1)
Weight, g/mol:	494.146931
ΔH_f, kcal/mol:	-177.47
Dipole, Da:	5.36
IP(EA), eV:	-9.3(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(4-chloroanilino)-2-oxoethyl]-1,5-dioxo-N-propan-2-yl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=C(C=C(C=C2)C(=O)NC3CCCC3)N4C1=NN(C4=O)CC(=O)C5=C(C=C(C=C5)F)F

DOS

IR

Vibrations