Geometry & MOs

Info

ID:	247912
PubChem CID:	103077467
Reduced:	BrClFSO2N3C12H16 (1)
Stoich.:	ABCDE2F3G12H16 (1)
Weight, g/mol:	398.94553
ΔH_f, kcal/mol:	-81.93
Dipole, Da:	4.36
IP(EA), eV:	-9.05(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one

Drug info:

PubChemData

Smile

CN(CCNS(=O)(=O)C1=CC(=C(C(=C1F)N)Br)Cl)C2CC2

DOS

IR

Vibrations