Geometry & MOs

Info

ID:	193747
PubChem CID:	78434559
Reduced:	FSO2N6C25H28 (1)
Stoich.:	ABC2D6E25F28 (1)
Weight, g/mol:	495.197849
ΔH_f, kcal/mol:	58.4
Dipole, Da:	4.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.103761
Charge, e:	1

Chem-info

IUPAC name:

1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-fluorophenyl)piperazin-1-ium

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(C2=NN=NN2CC3=CC=CS3)[NH+]4CCN(CC4)C5=CC=CC=C5F)OC

DOS

IR

Vibrations