Geometry & MOs

Info

ID:

44792

PubChem CID:

10505970

Reduced:

N8O8C21H22 (1)

Stoich.:

A8B8C21D22 (1)

Weight, g/mol:

514.129754

ΔHf, kcal/mol:

9.06

Dipole, Da:

6.52

IP(EA), eV:

 -9.96(-1.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[5-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)thiophen-2-yl]benzene-1,3-dicarboxylic acid

Drug info:

PubChemData

Smile

CC1(O[C@@H]([C@H](O1)[C@H](COC2=CC=CC(=C2)[N+](=O)[O-])N=[N+]=[N-])[C@H](COC3=CC=CC(=C3)[N+](=O)[O-])N=[N+]=[N-])C

DOS

IR

Vibrations