Geometry & MOs

Info

ID:	133992
PubChem CID:	51623659
Reduced:	FON3C21H27 (1)
Stoich.:	ABC3D21E27 (1)
Weight, g/mol:	317.222903
ΔH_f, kcal/mol:	-22.78
Dipole, Da:	2.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752433
Charge, e:	1

Chem-info

IUPAC name:

(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2-methylbut-3-yn-2-yloxy)propan-2-ol

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=CC=C1F)N2CC[NH+](CC2)CCC3=CC=CC=C3

DOS

IR

Vibrations