3-(4-Hydroxy-3,5-Dimethoxyphenyl)Propanoylpyrrole
PubChem CID: 50994066
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| Compound Synonyms | CHEBI:70085, 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoylpyrrole, CHEMBL1669582, Q27138423, 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-pyrrol-1-ylpropan-1-one |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-(4-hydroxy-3,5-dimethoxyphenyl)-1-pyrrol-1-ylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LTAWLNXRMOAJDO-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -2.562 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.847 |
| Compound Name | 3-(4-Hydroxy-3,5-Dimethoxyphenyl)Propanoylpyrrole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 275.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8304848000000002 |
| Inchi | InChI=1S/C15H17NO4/c1-19-12-9-11(10-13(20-2)15(12)18)5-6-14(17)16-7-3-4-8-16/h3-4,7-10,18H,5-6H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1O)OC)CCC(=O)N2C=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all