Geometry & MOs

Info

ID:	139433
PubChem CID:	52530497
Reduced:	N3O3C20H26 (1)
Stoich.:	A3B3C20D26 (1)
Weight, g/mol:	302.212004
ΔH_f, kcal/mol:	-80.56
Dipole, Da:	4.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.123767
Charge, e:	1

Chem-info

IUPAC name:

(2R)-1-(cyclohexylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H](CNC(=O)CNC(=O)C2=COC=C2)[NH+]3CCCC3

DOS

IR

Vibrations