Geometry & MOs

Info

ID:	323091
PubChem CID:	126672267
Reduced:	NOC9H11 (1)
Stoich.:	ABC9D11 (1)
Weight, g/mol:	559.234331
ΔH_f, kcal/mol:	17.75
Dipole, Da:	5.96
IP(EA), eV:	-10.04(1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[3-[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

C1C(CC2CC1C3C2O3)C#N

DOS

IR

Vibrations