Geometry & MOs

Info

ID:

328615

PubChem CID:

126725968

Reduced:

INO4C20H20 (1)

Stoich.:

ABC4D20E20 (1)

Weight, g/mol:

698.237664

ΔHf, kcal/mol:

-52.69

Dipole, Da:

6.08

IP(EA), eV:

 -9.47(-1.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[[3-[[carboxymethyl-[(6-formyloxy-4-prop-1-ynylpyridin-2-yl)methyl]amino]methyl]-5-(2-phenylethynyl)phenyl]methyl-(formyloxymethyl)amino]methyl]-4-prop-1-ynylpyridine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCC1(C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)I)CC(=O)OCC

DOS

IR

Vibrations