Secondary metabolite: Confluenine A Summary Molecular formula: C11H22N2O3
SMILES: CC[C@@H](C(=O)N([C@H]([C@H](CC)C)C(=O)N)O)C InChI: InChI=1S/C11H22N2O3/c1-5-7(3)9(10(12)14)13(16)11(15)8(4)6-2/h7-9,16H,5-6H2,1-4H3,(H2,12,14)/t7-,8-,9+/m0/s1 InChIKey: NKEXCFKOKFWDAA-XHNCKOQMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic acids and derivatives Class: Carboxylic acids and derivatives
Sub class: Carboxylic acid derivatives
Synonymous chemical names: confluenine a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 230.31 Log P RDKit 1.15 Topological polar surface area (Å2 ) RDKit 83.63 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 11 Number of heavy atoms RDKit 16 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 2 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 2 Number of sp3 hybridized carbon atoms RDKit 9 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.82 Shape complexity RDKit 0.82 Number of rotatable bonds SwissADME 7 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 0 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 0
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