Geometry & MOs

Info

ID:	193746
PubChem CID:	78434558
Reduced:	SO2N6C25H29 (1)
Stoich.:	AB2C6D25E29 (1)
Weight, g/mol:	495.197849
ΔH_f, kcal/mol:	94.31
Dipole, Da:	5.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.171526
Charge, e:	1

Chem-info

IUPAC name:

1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-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=C5)OC

DOS

IR

Vibrations