Geometry & MOs

Info

ID:	173591
PubChem CID:	75658220
Reduced:	FOSN5C24H35 (1)
Stoich.:	ABCD5E24F35 (1)
Weight, g/mol:	446.238985
ΔH_f, kcal/mol:	-34.33
Dipole, Da:	7.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755003
Charge, e:	1

Chem-info

IUPAC name:

1-(3,5-dimethylpiperidin-1-yl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC1CCCC(C1C)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)C[NH+]4CCCCC4

DOS

IR

Vibrations