Geometry & MOs

Info

ID:	226206
PubChem CID:	87350049
Reduced:	FN5H20C29 (1)
Stoich.:	AB5C20D29 (1)
Weight, g/mol:	527.149047
ΔH_f, kcal/mol:	125.97
Dipole, Da:	6.75
IP(EA), eV:	-8.68(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-3-methyl-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1H-isoindol-2-yl]butanoic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C(C=N2)C3=C4C5=CC=CC=C5N(C4=CC=C3)C6=CC(=C(N=C6)C#N)NCCF

DOS

IR

Vibrations