Geometry & MOs

Info

ID:	412190
PubChem CID:	135085065
Reduced:	IrSN2O2C15H16 (1)
Stoich.:	ABC2D2E15F16 (1)
Weight, g/mol:	479.314792
ΔH_f, kcal/mol:	176.51
Dipole, Da:	28.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.320416
Charge, e:	0

Chem-info

IUPAC name:

(2R,5S)-2-benzyl-N-butyl-6,6-dimethyl-4-oxo-5-[(6-propan-2-yloxypyridin-2-yl)methylideneamino]heptanamide

Drug info:

PubChemData

Smile

CS(=O)(=O)[N-][C@@H](C1=CC=CC=C1)[C@H](C2=CC=CC=C2)[NH-].[Ir]

DOS

IR

Vibrations