Geometry & MOs

Info

ID:	79611
PubChem CID:	49829712
Reduced:	N2O7C20H25 (1)
Stoich.:	A2B7C20D25 (1)
Weight, g/mol:	410.207981
ΔH_f, kcal/mol:	-143.87
Dipole, Da:	14.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.883080
Charge, e:	1

Chem-info

IUPAC name:

3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]-N-ethylbenzamide

Drug info:

PubChemData

Smile

C[NH+](CC1=C(C(=C(C=C1)OC)OC)OC)CC2=CC(=CC3=C2OCOC3)[N+](=O)[O-]

DOS

IR

Vibrations