Geometry & MOs

Info

ID:	139262
PubChem CID:	52500934
Reduced:	SO3N5C24H31 (1)
Stoich.:	AB3C5D24E31 (1)
Weight, g/mol:	470.222586
ΔH_f, kcal/mol:	-4.87
Dipole, Da:	7.49
IP(EA), eV:	-8.69(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2R)-2-(4-nitrophenyl)sulfanyl-1-[(3S)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCC[C@H](C1)CN2CCN(CC2)C3=CC=CC=N3)SC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations