3-(1,2-Dihydroxyprop-1-enyl)-5-hydroxy-1-methylquinolin-4-one
PubChem CID: 162861539
Connections displayed (default: 10).
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| Topological Polar Surface Area | 81.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,2-dihydroxyprop-1-enyl)-5-hydroxy-1-methylquinolin-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSSVOELYOLACNP-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.289 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.457 |
| Compound Name | 3-(1,2-Dihydroxyprop-1-enyl)-5-hydroxy-1-methylquinolin-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 247.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 247.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.538761111111111 |
| Inchi | InChI=1S/C13H13NO4/c1-7(15)12(17)8-6-14(2)9-4-3-5-10(16)11(9)13(8)18/h3-6,15-17H,1-2H3 |
| Smiles | CC(=C(C1=CN(C2=C(C1=O)C(=CC=C2)O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Transmorrisonensis (Plant) Rel Props:Source_db:cmaup_ingredients