Secondary metabolite: 5-Methoxy-3,6-bis(phenylmethyl)pyrazin-2-ol Summary Molecular formula: C19H18N2O2
SMILES: COc1nc(Cc2ccccc2)c(nc1Cc1ccccc1)O InChI: InChI=1S/C19H18N2O2/c1-23-19-17(13-15-10-6-3-7-11-15)20-18(22)16(21-19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,20,22) InChIKey: HDGSSKSUEFFBRK-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Diazines
Sub class: Pyrazines
Synonymous chemical names: 5-methoxy-3,6-bis(phenylmethyl)pyrazin-2-ol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 306.37 Log P RDKit 3.37 Topological polar surface area (Å2 ) RDKit 55.24 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 19 Number of heavy atoms RDKit 23 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 2 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 16 Number of sp3 hybridized carbon atoms RDKit 3 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.16 Shape complexity RDKit 0.16 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 2 Number of aromatic heterocycles RDKit 1 Number of aromatic rings RDKit 3 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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