Geometry & MOs

Info

ID:	295092
PubChem CID:	117516661
Reduced:	BrNO4C14H18 (1)
Stoich.:	ABC4D14E18 (1)
Weight, g/mol:	343.04192
ΔH_f, kcal/mol:	-123.61
Dipole, Da:	7.14
IP(EA), eV:	-8.86(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-2-(8-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC2CC2)C(CCC(=O)O)N)Br

DOS

IR

Vibrations