Geometry & MOs

Info

ID:	167267
PubChem CID:	74799176
Reduced:	SO2N3C23H28 (1)
Stoich.:	AB2C3D23E28 (1)
Weight, g/mol:	467.244701
ΔH_f, kcal/mol:	15.55
Dipole, Da:	16.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.910514
Charge, e:	1

Chem-info

IUPAC name:

5-methoxy-2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]phenol

Drug info:

PubChemData

Smile

C1CCC(CC1)C(C2=CC3=C(C=C2)OCC[NH+](C3)CC4=CC5=NSN=C5C=C4)O

DOS

IR

Vibrations