Semecarpifoline
PubChem CID: 10857848
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| Compound Synonyms | semecarpifoline, 4,7-dimethoxy-3-(methoxymethyl)-1H-quinolin-2-one, CHEMBL505570, 366789-86-8 |
|---|---|
| Topological Polar Surface Area | 56.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4,7-dimethoxy-3-(methoxymethyl)-1H-quinolin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C13H15NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WBHOECNXRGZKAH-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.47 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.599 |
| Compound Name | Semecarpifoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 249.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 249.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6413603111111112 |
| Inchi | InChI=1S/C13H15NO4/c1-16-7-10-12(18-3)9-5-4-8(17-2)6-11(9)14-13(10)15/h4-6H,7H2,1-3H3,(H,14,15) |
| Smiles | COCC1=C(C2=C(C=C(C=C2)OC)NC1=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all