Geometry & MOs

Info

ID:	162453
PubChem CID:	57394708
Reduced:	FSO3N5C22H26 (1)
Stoich.:	ABC3D5E22F26 (1)
Weight, g/mol:	459.252192
ΔH_f, kcal/mol:	-97.86
Dipole, Da:	4.99
IP(EA), eV:	-9.35(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-(1-methylpiperidin-4-yl)benzamide

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C(=O)N[C@@H](C)C(C)(C)C)NS(=O)(=O)C2=CN=CC=C2)C3=CC=C(C=C3)F

DOS

IR

Vibrations