Geometry & MOs

Info

ID:	294172
PubChem CID:	117430641
Reduced:	FNO5C12H14 (1)
Stoich.:	ABC5D12E14 (1)
Weight, g/mol:	271.085601
ΔH_f, kcal/mol:	-227.38
Dipole, Da:	4.21
IP(EA), eV:	-9.54(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1F)C(CN)C(=O)O)C(=O)OC

DOS

IR

Vibrations