Geometry & MOs

Info

ID:	160354
PubChem CID:	57309702
Reduced:	INO3C26H44 (1)
Stoich.:	ABC3D26E44 (1)
Weight, g/mol:	339.088241
ΔH_f, kcal/mol:	-177.47
Dipole, Da:	3.62
IP(EA), eV:	-8.64(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,5S)-5-(2-cyclopropylethynyl)-3-ethenyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)OCCCO)NCCCCCCCCCCCCCCCCI

DOS

IR

Vibrations