Geometry & MOs

Info

ID:	447262
PubChem CID:	135281545
Reduced:	FNCl2O6C33H34 (1)
Stoich.:	ABC2D6E33F34 (1)
Weight, g/mol:	469.9833
ΔH_f, kcal/mol:	-270.66
Dipole, Da:	7.77
IP(EA), eV:	-9.38(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(5-bromo-7-fluoro-3-oxo-1H-isoindol-2-yl)-(4-chlorophenyl)-hydroxymethyl]benzonitrile

Drug info:

PubChemData

Smile

CC[C@@](C1CCOCC1)(C2=CC3=C(C(=C2)F)[C@@](N(C3=O)[C@@H](CCC(=O)O)C4=CC=C(C=C4)Cl)(C5=CC=C(C=C5)Cl)OC)O

DOS

IR

Vibrations