Geometry & MOs

Info

ID:	41595
PubChem CID:	8146418
Reduced:	ON3C22H26 (1)
Stoich.:	AB3C22D26 (1)
Weight, g/mol:	411.125765
ΔH_f, kcal/mol:	47.18
Dipole, Da:	8.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773570
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3R)-1-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C[NH+](CC2=NC(=O)C3=CC=CC=C3N2)C4CC4

DOS

IR

Vibrations