Geometry & MOs

Info

ID:	295191
PubChem CID:	117520961
Reduced:	BrNO2F4C14H14 (1)
Stoich.:	ABC2D4E14F14 (1)
Weight, g/mol:	383.07322
ΔH_f, kcal/mol:	-270.21
Dipole, Da:	2.36
IP(EA), eV:	-9.12(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(9-bromo-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-3-carboxylic acid

Drug info:

PubChemData

Smile

C1CNCCC1CC2=CC3=C(C=C2Br)OC(C(O3)(F)F)(F)F

DOS

IR

Vibrations