Geometry & MOs

Info

ID:

407227

PubChem CID:

135079619

Reduced:

SN2O2C12H15 (1)

Stoich.:

AB2C2D12E15 (1)

Weight, g/mol:

342.146724

ΔHf, kcal/mol:

-0.56

Dipole, Da:

4.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.884873

Charge, e:

 0

Chem-info

IUPAC name:

4-ethynyl-1,2,3-trimethoxy-5-[1-(4-prop-2-ynoxybut-2-ynoxy)ethyl]benzene

Drug info:

PubChemData

Smile

CCO/C(=C(/CSCC1=CC=CC=C1)\[N+]#N)/O

DOS

IR

Vibrations