Geometry & MOs

Info

ID:	166873
PubChem CID:	74747156
Reduced:	SO2N5C23H28 (1)
Stoich.:	AB2C5D23E28 (1)
Weight, g/mol:	378.181767
ΔH_f, kcal/mol:	59.13
Dipole, Da:	5.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.220193
Charge, e:	1

Chem-info

IUPAC name:

N-(3-cyanophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)N2CC[NH+](CC2)CC=CC3=CC=CC=C3)C4=CC=CO4

DOS

IR

Vibrations