Geometry & MOs

Info

ID:	131729
PubChem CID:	51253825
Reduced:	SN3O4H17C20 (1)
Stoich.:	AB3C4D17E20 (1)
Weight, g/mol:	359.1333
ΔH_f, kcal/mol:	-85.47
Dipole, Da:	6.72
IP(EA), eV:	-8.83(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2,4-difluorophenyl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3C(=O)N

DOS

IR

Vibrations