Geometry & MOs

Info

ID:	431284
PubChem CID:	135171355
Reduced:	OF3N3C25H28 (1)
Stoich.:	AB3C3D25E28 (1)
Weight, g/mol:	414.145868
ΔH_f, kcal/mol:	-159.47
Dipole, Da:	4.87
IP(EA), eV:	-8.7(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methylisoquinolin-1-one

Drug info:

PubChemData

Smile

CCN([C@H]1CCC[C@H](C1)NCC2=CC=CC=C2)C(=O)C3=CC4=C(N3)C=CC(=C4)C(F)(F)F

DOS

IR

Vibrations