Geometry & MOs

Info

ID:	130903
PubChem CID:	51125586
Reduced:	O3N4C19H28 (1)
Stoich.:	A3B4C19D28 (1)
Weight, g/mol:	352.166604
ΔH_f, kcal/mol:	-32.0
Dipole, Da:	6.02
IP(EA), eV:	-8.5(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=C(C=C1)N2CCC(CC2)CN3CCN(CC3)C)[N+](=O)[O-]

DOS

IR

Vibrations