Secondary metabolite: Laccarin
Summary
Molecular formula: C10H14N2O2
SMILES: CC1CCN=C2C1NC(=O)/C/2=C(/O)CInChI: InChI=1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,13H,3-4H2,1-2H3,(H,12,14)/b7-6+InChIKey: VJFIILVPPZGOTO-VOTSOKGWSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Pyrrolopyridines
Synonymous chemical names:laccarin
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 194.23 |
| Log P | RDKit | 0.8 |
| Topological polar surface area (Å2) | RDKit | 61.69 |
| Number of hydrogen bond acceptors | RDKit | 3 |
| Number of hydrogen bond donors | RDKit | 2 |
| Number of carbon atoms | RDKit | 10 |
| Number of heavy atoms | RDKit | 14 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 2 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.2 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 4 |
| Number of sp3 hybridized carbon atoms | RDKit | 6 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.6 |
| Shape complexity | RDKit | 0.6 |
| Number of rotatable bonds | SwissADME | 0 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 2 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 2 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 1 |
| Number of saturated rings | RDKit | 1 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 2 |
