Geometry & MOs

Info

ID:	430964
PubChem CID:	135171034
Reduced:	ClN3O3C21H24 (1)
Stoich.:	AB3C3D21E24 (1)
Weight, g/mol:	401.150619
ΔH_f, kcal/mol:	-89.82
Dipole, Da:	2.38
IP(EA), eV:	-9.34(-0.77)
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-3,4-dihydro-2H-naphthalen-1-one

Drug info:

PubChemData

Smile

CC1=C(N=C(N=C1Cl)CO)N2CCC(CC2)OC3=CC4=C(C=C3)C(=O)CCC4

DOS

IR

Vibrations