Geometry & MOs

Info

ID:

49829

PubChem CID:

11533928

Reduced:

ClF3O4N5H23C24 (1)

Stoich.:

AB3C4D5E23F24 (1)

Weight, g/mol:

538.132256

ΔHf, kcal/mol:

-242.01

Dipole, Da:

6.0

IP(EA), eV:

 -9.22(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,4aS,7aS)-1-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-(4-hydroxy-3-methoxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid

Drug info:

PubChemData

Smile

CNCCOC1=C(C=CC(=C1C(F)(F)F)NC(=O)NC2=CC(=CC=C2)OC3=CC(=NC=C3)C(=O)NC)Cl

DOS

IR

Vibrations