Geometry & MOs

Info

ID:	54712
PubChem CID:	17389144
Reduced:	FON3H18C27 (1)
Stoich.:	ABC3D18E27 (1)
Weight, g/mol:	506.0451
ΔH_f, kcal/mol:	82.15
Dipole, Da:	6.15
IP(EA), eV:	-8.77(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1R,2R,3R,8aS)-3,6-dicarbamoyl-1-cyano-2-(3-iodophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)[C@H]2[C@@H](C([C@H]3N2C=CC4=CC=CC=C34)(C#N)C#N)C5=CC=C(C=C5)F

DOS

IR

Vibrations