Secondary metabolite: 4,6-Dihydroxy-1H-isoindole-1,3(2h)-dione Summary Molecular formula: C8H5NO4
SMILES: Oc1cc(O)c2c(c1)C(=O)NC2=O InChI: InChI=1S/C8H5NO4/c10-3-1-4-6(5(11)2-3)8(13)9-7(4)12/h1-2,10-11H,(H,9,12,13) InChIKey: DXLTWSAVDKIMOT-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Isoindoles and derivatives
Sub class: Isoindolines
Synonymous chemical names: 4,6-dihydroxy-1h-isoindole-1,3(2h)-dione
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 179.13 Log P RDKit -0.02 Topological polar surface area (Å2 ) RDKit 86.63 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 8 Number of heavy atoms RDKit 13 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 0 Stereochemical complexity RDKit 0 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 0 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0 Shape complexity RDKit 0 Number of rotatable bonds SwissADME 0 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 2 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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