Geometry & MOs

Info

ID:	49360
PubChem CID:	11532914
Reduced:	BrF2O6H17C20 (1)
Stoich.:	AB2C6D17E20 (1)
Weight, g/mol:	471.00799
ΔH_f, kcal/mol:	-296.29
Dipole, Da:	2.32
IP(EA), eV:	-10.31(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[(E)-2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@]([C@H](O2)Br)(C(F)F)O)OC(=O)C3=CC=CC=C3

DOS

IR

Vibrations