Geometry & MOs

Info

ID:	226594
PubChem CID:	87544313
Reduced:	CoC2H2O3 (1)
Stoich.:	AB2C2D3 (1)
Weight, g/mol:	526.11339
ΔH_f, kcal/mol:	-63.75
Dipole, Da:	4.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763113
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-cyano-2-(2,2-difluoroethoxy)-6-[3-[(2-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

C(=O)C(=O)O.[Co]

DOS

IR

Vibrations