Geometry & MOs

Info

ID:	165730
PubChem CID:	74587965
Reduced:	N2O3C20H29 (1)
Stoich.:	A2B3C20D29 (1)
Weight, g/mol:	412.185887
ΔH_f, kcal/mol:	-65.72
Dipole, Da:	3.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.888444
Charge, e:	1

Chem-info

IUPAC name:

2-[1-[(2-fluorophenyl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-1-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C[NH+]2CCN(C(C2)CCO)CC3=CC(=CC=C3)OC

DOS

IR

Vibrations