Secondary metabolite: 1H-indole-3-carboxylic acid Summary Molecular formula: C9H7NO2
SMILES: OC(=O)c1c[nH]c2c1cccc2 InChI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) InChIKey: KMAKOBLIOCQGJP-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Indoles and derivatives
Sub class: Indolecarboxylic acids and derivatives
Synonymous chemical names: 1h-indole-3-carboxylic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 161.16 Log P RDKit 1.87 Topological polar surface area (Å2 ) RDKit 53.09 Number of hydrogen bond acceptors RDKit 1 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 9 Number of heavy atoms RDKit 12 Number of heteroatoms RDKit 3 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 9 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 1 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 1 Number of aromatic rings RDKit 2 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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