Geometry & MOs

Info

ID:	79718
PubChem CID:	49830120
Reduced:	SO2F3N5C17H20 (1)
Stoich.:	AB2C3D5E17F20 (1)
Weight, g/mol:	403.157029
ΔH_f, kcal/mol:	-126.59
Dipole, Da:	6.75
IP(EA), eV:	-9.64(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC(C1CC1)N(CC(F)(F)F)C(=O)CSC2=NN=NN2C3=CC=C(C=C3)OC

DOS

IR

Vibrations