Geometry & MOs

Info

ID:	165113
PubChem CID:	74501950
Reduced:	O3N4C28H28 (1)
Stoich.:	A3B4C28D28 (1)
Weight, g/mol:	445.281481
ΔH_f, kcal/mol:	59.92
Dipole, Da:	4.49
IP(EA), eV:	-8.88(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[1-[4-(4-ethoxycarbonylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-methyl-(oxolan-3-yl)azanium

Drug info:

PubChemData

Smile

C1C(OC2=CC=CC=C2CN1CCC(=O)NCCC3=NC(=O)C4C=CC=CC4=N3)C5=CC=CC=C5

DOS

IR

Vibrations