Geometry & MOs

Info

ID:	55061
PubChem CID:	17389715
Reduced:	BrClNO2C14H21 (1)
Stoich.:	ABCD2E14F21 (1)
Weight, g/mol:	313.06774
ΔH_f, kcal/mol:	-98.08
Dipole, Da:	4.06
IP(EA), eV:	-8.59(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-bromo-4,5-dimethoxyphenyl)azepane

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C2CCCCCN2)Br)OC.Cl

DOS

IR

Vibrations