Geometry & MOs

Info

ID:

14116

PubChem CID:

404831

Reduced:

SN2O6H15C21 (2)

Stoich.:

AB2C6D15E21 (2)

Weight, g/mol:

846.130165

ΔHf, kcal/mol:

-207.73

Dipole, Da:

14.94

IP(EA), eV:

 -9.18(-2.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-[2-(3-ethoxycarbonyl-13-nitro-5-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-13-nitro-5-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(SC2=C1C3=C(CCC2)C=CC(=C3)[N+](=O)[O-])N4C(=O)C5=CC6=C(C=C5C4=O)C(=O)N(C6=O)C7=C(C8=C(S7)CCCC9=C8C=C(C=C9)[N+](=O)[O-])C(=O)OCC

DOS

IR

Vibrations