Geometry & MOs

Info

ID:	229303
PubChem CID:	87567368
Reduced:	ClNO3C6H8 (1)
Stoich.:	ABC3D6E8 (1)
Weight, g/mol:	500.147804
ΔH_f, kcal/mol:	-137.88
Dipole, Da:	5.83
IP(EA), eV:	-10.55(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[[3-(4-methylsulfonylanilino)-5-nitro-4H-pyrimidin-6-yl]oxy]piperidin-1-yl]pyridine-3-carbaldehyde

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)C(=O)O)C(=O)Cl

DOS

IR

Vibrations