Geometry & MOs

Info

ID:	39881
PubChem CID:	8142675
Reduced:	ClON3C21H27 (1)
Stoich.:	ABC3D21E27 (1)
Weight, g/mol:	340.213735
ΔH_f, kcal/mol:	9.28
Dipole, Da:	7.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783355
Charge, e:	1

Chem-info

IUPAC name:

methyl-[(4-methylphenyl)methyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[NH+](C)CC(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations