Geometry & MOs

Info

ID:	266872
PubChem CID:	103579836
Reduced:	BrNO2C12H16 (1)
Stoich.:	ABC2D12E16 (1)
Weight, g/mol:	310.06808
ΔH_f, kcal/mol:	-89.06
Dipole, Da:	2.22
IP(EA), eV:	-8.56(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-bromo-3,5-dimethylanilino)azepan-2-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1Br)C)NC(C)C(=O)OC

DOS

IR

Vibrations