Geometry & MOs

Info

ID:	128072
PubChem CID:	51030055
Reduced:	FON8H17C19 (1)
Stoich.:	ABC8D17E19 (1)
Weight, g/mol:	406.166585
ΔH_f, kcal/mol:	85.01
Dipole, Da:	1.97
IP(EA), eV:	-8.85(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-[(2R)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C4=NC=C(C=N4)F

DOS

IR

Vibrations