Geometry & MOs

Info

ID:	80754
PubChem CID:	49836651
Reduced:	NF2O3C16H19 (1)
Stoich.:	AB2C3D16E19 (1)
Weight, g/mol:	406.203862
ΔH_f, kcal/mol:	-206.06
Dipole, Da:	4.87
IP(EA), eV:	-9.69(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methylbenzenesulfonic acid;(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

Drug info:

PubChemData

Smile

C1CC(CCC1C(=O)N2[C@@H](C[C@H](O2)O)C3=CC=CC=C3)(F)F

DOS

IR

Vibrations