Geometry & MOs

Info

ID:	134020
PubChem CID:	51625997
Reduced:	ON3C14H16 (2)
Stoich.:	AB3C14D16 (2)
Weight, g/mol:	467.240679
ΔH_f, kcal/mol:	79.17
Dipole, Da:	5.54
IP(EA), eV:	-8.88(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2,5-dimethoxyphenyl)methyl]-4-ethylpiperazin-4-ium

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C(=NN=N2)[C@@H](C3=CC=C(C=C3)OC)N4CCN(CC4)CC5=CC=CC=C5

DOS

IR

Vibrations