Geometry & MOs

Info

ID:	40340
PubChem CID:	8143959
Reduced:	O2N3C20H24 (1)
Stoich.:	A2B3C20D24 (1)
Weight, g/mol:	415.1604
ΔH_f, kcal/mol:	-9.47
Dipole, Da:	9.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765358
Charge, e:	1

Chem-info

IUPAC name:

5-[(1R)-1-(4-fluorophenoxy)ethyl]-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione

Drug info:

PubChemData

Smile

C1CC[C@H]2C[NH+](CC[C@@H]2C1)CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations