Geometry & MOs

Info

ID:	295140
PubChem CID:	117518355
Reduced:	BrN2O2C16H21 (1)
Stoich.:	AB2C2D16E21 (1)
Weight, g/mol:	352.98989
ΔH_f, kcal/mol:	-40.89
Dipole, Da:	1.4
IP(EA), eV:	-8.45(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=CC(=C2O1)OC)C3CC(CN3C)CN)Br

DOS

IR

Vibrations