Geometry & MOs

Info

ID:	202504
PubChem CID:	79679363
Reduced:	BrFNOC8H9 (1)
Stoich.:	ABCDE8F9 (1)
Weight, g/mol:	355.01541
ΔH_f, kcal/mol:	-39.34
Dipole, Da:	1.96
IP(EA), eV:	-9.74(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Drug info:

PubChemData

Smile

CONCC1=CC(=CC(=C1)Br)F

DOS

IR

Vibrations