Geometry & MOs

Info

ID:	277050
PubChem CID:	103826472
Reduced:	BrClON2H12C16 (1)
Stoich.:	ABCD2E12F16 (1)
Weight, g/mol:	358.00837
ΔH_f, kcal/mol:	33.92
Dipole, Da:	3.25
IP(EA), eV:	-9.99(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(3-bromo-5-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CN(CC1=CC(=CC=C1)C#N)C(=O)C2=CC(=CC(=C2)Br)Cl

DOS

IR

Vibrations