Secondary metabolite: Sinensine C Summary Molecular formula: C14H13NO3
SMILES: Oc1cc(O)cc(c1)c1ncc2c(c1)CC[C@H]2O InChI: InChI=1S/C14H13NO3/c16-10-3-9(4-11(17)6-10)13-5-8-1-2-14(18)12(8)7-15-13/h3-7,14,16-18H,1-2H2/t14-/m1/s1 InChIKey: VSMIGIOQPRKQAC-CQSZACIVSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Pyridines and derivatives
Sub class: Phenylpyridines
Synonymous chemical names: sinensine c
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 243.26 Log P RDKit 2.14 Topological polar surface area (Å2 ) RDKit 73.58 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 14 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.07 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 3 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.21 Shape complexity RDKit 0.21 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 1 Number of aromatic rings RDKit 2 Total number of rings RDKit 3 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 3
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