Geometry & MOs

Info

ID:	226200
PubChem CID:	87349962
Reduced:	SF3N3O3H24C27 (1)
Stoich.:	AB3C3D3E24F27 (1)
Weight, g/mol:	484.156912
ΔH_f, kcal/mol:	-208.48
Dipole, Da:	8.06
IP(EA), eV:	-8.98(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-[4-[(4-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)O)N1CC2=C(C1=O)C=C(C=C2)C3=CC=C(C=C3)NC(=S)NC4=CC=CC=C4C(F)(F)F

DOS

IR

Vibrations