Geometry & MOs

Info

ID:	430963
PubChem CID:	135171033
Reduced:	ClO2N4C20H25 (1)
Stoich.:	AB2C4D20E25 (1)
Weight, g/mol:	401.150619
ΔH_f, kcal/mol:	-48.85
Dipole, Da:	5.98
IP(EA), eV:	-8.24(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[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(CCCN4)C=C3

DOS

IR

Vibrations