Geometry & MOs

Info

ID:	121635
PubChem CID:	50775490
Reduced:	SBr2N2O2H14C18 (1)
Stoich.:	AB2C2D2E14F18 (1)
Weight, g/mol:	498.18271
ΔH_f, kcal/mol:	-26.62
Dipole, Da:	5.0
IP(EA), eV:	-9.06(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CNC(=O)CSC2=NC=C(O2)C3=CC(=CC=C3)Br)Br

DOS

IR

Vibrations