Geometry & MOs

Info

ID:	139402
PubChem CID:	52522852
Reduced:	SO2N4C14H23 (1)
Stoich.:	AB2C4D14E23 (1)
Weight, g/mol:	440.218546
ΔH_f, kcal/mol:	-38.79
Dipole, Da:	5.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755451
Charge, e:	1

Chem-info

IUPAC name:

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-5-oxopyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

CNC(=[NH+]C)NCC1=CC=C(C=C1)S(=O)(=O)N2CCCC2

DOS

IR

Vibrations