Geometry & MOs

Info

ID:	84190
PubChem CID:	49864889
Reduced:	FN5O6C25H28 (1)
Stoich.:	AB5C6D25E28 (1)
Weight, g/mol:	487.136591
ΔH_f, kcal/mol:	-221.02
Dipole, Da:	2.18
IP(EA), eV:	-8.81(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[[(1Z)-1-[1-(2,3-dihydro-1H-inden-5-yl)-5-fluoro-2-oxoindol-3-ylidene]ethyl]amino]carbamothioyl]benzoic acid

Drug info:

PubChemData

Smile

CC(=O)O[C@]1([C@H](O[C@H]([C@]1(C)F)N2C=NC3=C2N=CN=C3N4CCOCC4)COC(=O)C5=CC=CC=C5)C

DOS

IR

Vibrations