Geometry & MOs

Info

ID:	173588
PubChem CID:	75658217
Reduced:	SO3N5C26H34 (1)
Stoich.:	AB3C5D26E34 (1)
Weight, g/mol:	456.279707
ΔH_f, kcal/mol:	-24.49
Dipole, Da:	9.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790293
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C=CC(=C1)OC)OC)SC2=NN=C(N2CC3=CC=CC=C3)C[NH+]4CCCCC4

DOS

IR

Vibrations