Geometry & MOs

Info

ID:	324227
PubChem CID:	126677190
Reduced:	ClO3N5C19H24 (1)
Stoich.:	AB3C5D19E24 (1)
Weight, g/mol:	534.202696
ΔH_f, kcal/mol:	-56.26
Dipole, Da:	6.18
IP(EA), eV:	-8.94(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

CCCOCN1C(=O)N(C(=N1)COC2=C(C=C(C(=C2)C)Cl)C3=CN=CN3C)C

DOS

IR

Vibrations