Geometry & MOs

Info

ID:

193592

PubChem CID:

78410737

Reduced:

SN4O24C46H78 (1)

Stoich.:

AB4C24D46E78 (1)

Weight, g/mol:

531.082011

ΔHf, kcal/mol:

-1099.27

Dipole, Da:

11.7

IP(EA), eV:

 -9.76(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5,6-bis(2-carboxy-1-nitroethyl)-3,4,5,6-tetrahydroxyoxan-2-yl]-4-hydroxy-3-nitrobutanoic acid

Drug info:

PubChemData

Smile

CCCCCCC=CCCCCCC=CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(OC(C(C3O)NC(=O)C)OC(C(COS(=O)(=O)O)O)C(C(C=O)NC(=O)C)O)CO)CO)CO)O)O

DOS

IR

Vibrations