Geometry & MOs

Info

ID:	141321
PubChem CID:	52860527
Reduced:	BrFSO4H14C16 (1)
Stoich.:	ABCD4E14F16 (1)
Weight, g/mol:	458.206639
ΔH_f, kcal/mol:	-158.37
Dipole, Da:	4.45
IP(EA), eV:	-9.85(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide

Drug info:

PubChemData

Smile

CC(C)(C(=O)OC1=CC=CC=C1F)S(=O)(=O)C2=CC=C(C=C2)Br

DOS

IR

Vibrations