Geometry & MOs

Info

ID:	294841
PubChem CID:	117499154
Reduced:	BrFNO2C13H13 (1)
Stoich.:	ABCD2E13F13 (1)
Weight, g/mol:	313.03136
ΔH_f, kcal/mol:	-82.86
Dipole, Da:	2.54
IP(EA), eV:	-9.69(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC(=C1F)Br)C2(CCC2)N=C=O)OC

DOS

IR

Vibrations