Geometry & MOs

Info

ID:	447274
PubChem CID:	135281699
Reduced:	NSO6C10H12 (1)
Stoich.:	ABC6D10E12 (1)
Weight, g/mol:	624.987
ΔH_f, kcal/mol:	-126.43
Dipole, Da:	3.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.786990
Charge, e:	0

Chem-info

IUPAC name:

3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid

Drug info:

PubChemData

Smile

CC(C)C1=C(C=CC(=C1[N+](=O)[O-])OC)OS(=O)[O-]

DOS

IR

Vibrations