Geometry & MOs

Info

ID:	173590
PubChem CID:	75658219
Reduced:	OSN6C23H31 (1)
Stoich.:	ABC6D23E31 (1)
Weight, g/mol:	460.254635
ΔH_f, kcal/mol:	76.94
Dipole, Da:	7.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.820306
Charge, e:	1

Chem-info

IUPAC name:

N-(2,3-dimethylcyclohexyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC(C#N)(C1CC1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C[NH+]4CCCCC4

DOS

IR

Vibrations