Geometry & MOs

Info

ID:	132794
PubChem CID:	51421916
Reduced:	SN2F3O3C15H24 (1)
Stoich.:	AB2C3D3E15F24 (1)
Weight, g/mol:	296.186183
ΔH_f, kcal/mol:	-256.04
Dipole, Da:	4.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753539
Charge, e:	-1

Chem-info

IUPAC name:

(1S,2R,3R,4R)-3-(dibutylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)[NH+](CCNS(=O)(=O)C1=CC=C(C=C1)OC(F)(F)F)C(C)C

DOS

IR

Vibrations