Geometry & MOs

Info

ID:	46790
PubChem CID:	10527369
Reduced:	O5C27H42 (1)
Stoich.:	A5B27C42 (1)
Weight, g/mol:	446.250418
ΔH_f, kcal/mol:	-258.43
Dipole, Da:	6.75
IP(EA), eV:	-9.52(1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[3-(4-phenylpiperazin-1-yl)propyl]piperidin-4-yl]sulfanylquinoline

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1

DOS

IR

Vibrations