Geometry & MOs

Info

ID:	228736
PubChem CID:	87565646
Reduced:	NaSO3C10H16 (1)
Stoich.:	ABC3D10E16 (1)
Weight, g/mol:	473.142563
ΔH_f, kcal/mol:	-62.54
Dipole, Da:	4.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750000
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-methyl-4-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzoate

Drug info:

PubChemData

Smile

CC(=C)C=C.CC(=C)C=CS(=O)(=O)O.[Na]

DOS

IR

Vibrations