Geometry & MOs

Info

ID:	396032
PubChem CID:	135027227
Reduced:	ClO4C25H30 (1)
Stoich.:	AB4C25D30 (1)
Weight, g/mol:	313.075036
ΔH_f, kcal/mol:	-159.31
Dipole, Da:	3.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755495
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC(=CCC[C+](C)[C@@H]1CC(=C(C)C)C[C@@]12C3=C(C(=CC(=C3)O)O)C(=C(C2=O)Cl)O)C

DOS

IR

Vibrations