Geometry & MOs

Info

ID:

144114

PubChem CID:

53314086

Reduced:

ClO2N6C27H36 (1)

Stoich.:

AB2C6D27E36 (1)

Weight, g/mol:

562.179197

ΔHf, kcal/mol:

66.91

Dipole, Da:

4.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.825228

Charge, e:

 -1

Chem-info

IUPAC name:

2-[4-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole;chloride

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(C2=NN=NN2CCC3=CC=CC=C3)N4CCN(CC4)C5CCCC5)OC.[Cl-]

DOS

IR

Vibrations