Geometry & MOs

Info

ID:	128069
PubChem CID:	51029942
Reduced:	N3O4H15C18 (1)
Stoich.:	A3B4C15D18 (1)
Weight, g/mol:	466.168619
ΔH_f, kcal/mol:	-77.24
Dipole, Da:	4.56
IP(EA), eV:	-8.67(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[5-[(3-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

C1COC2=C(O1)C=CC(=C2)[C@H]3COC(=O)N3C4=CC5=C(C=C4)N=CN5

DOS

IR

Vibrations