Geometry & MOs

Info

ID:	174217
PubChem CID:	75741663
Reduced:	ON5C31H38 (1)
Stoich.:	AB5C31D38 (1)
Weight, g/mol:	321.174908
ΔH_f, kcal/mol:	119.22
Dipole, Da:	28.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.895770
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(1-methylpyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-4-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

COCC[NH+](CC1=CN=CC=C1)C(CC2=CC=CC=C2)C3CCN(CC3)CC4=CC5=NC=CN=C5C=C4

DOS

IR

Vibrations