Geometry & MOs

Info

ID:	156962
PubChem CID:	56394976
Reduced:	O3N5C22H27 (1)
Stoich.:	A3B5C22D27 (1)
Weight, g/mol:	441.124609
ΔH_f, kcal/mol:	-82.87
Dipole, Da:	6.1
IP(EA), eV:	-8.96(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone

Drug info:

PubChemData

Smile

CC(C(=O)N1CCN(CC1)CC2=CC=C(C=C2)C#N)N3C(=O)C4(CCCC4)NC3=O

DOS

IR

Vibrations