Geometry & MOs

Info

ID:	83693
PubChem CID:	49860200
Reduced:	ClNO3C26H38 (1)
Stoich.:	ABC3D26E38 (1)
Weight, g/mol:	445.224453
ΔH_f, kcal/mol:	-92.11
Dipole, Da:	6.96
IP(EA), eV:	-8.59(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione;hydrochloride

Drug info:

PubChemData

Smile

CCCCCCCCCOC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1.Cl

DOS

IR

Vibrations