Geometry & MOs

Info

ID:	405307
PubChem CID:	135073457
Reduced:	NSO2F3C10H12 (1)
Stoich.:	ABC2D3E10F12 (1)
Weight, g/mol:	240.089878
ΔH_f, kcal/mol:	-215.26
Dipole, Da:	4.41
IP(EA), eV:	-9.49(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium-3-yl)benzonitrile

Drug info:

PubChemData

Smile

CC(CNS(=O)(=O)C(F)(F)F)C1=CC=CC=C1

DOS

IR

Vibrations