Geometry & MOs

Info

ID:	141521
PubChem CID:	52888365
Reduced:	SO2N3C16H21 (1)
Stoich.:	AB2C3D16E21 (1)
Weight, g/mol:	315.072928
ΔH_f, kcal/mol:	-36.51
Dipole, Da:	3.94
IP(EA), eV:	-8.64(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-fluorophenyl)butan-1-one

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C(=O)[C@H](C)SC2=NC3=CC=CC=C3O2

DOS

IR

Vibrations