Geometry & MOs

Info

ID:	70323
PubChem CID:	48413189
Reduced:	FSN2O2C15H19 (1)
Stoich.:	ABC2D2E15F19 (1)
Weight, g/mol:	349.109627
ΔH_f, kcal/mol:	-59.54
Dipole, Da:	3.45
IP(EA), eV:	-9.04(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-but-3-ynylpiperazin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)F)S(=O)(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations