2-[3-hydroxy-4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetic acid
Formula:C16H13NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-hydroxy-4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[3-hydroxy-4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetic acid |
| MolecularFormula | C16H13NO5 |
| Smiles | OC(COc(cc1)cc(O)c1C(/C=C/c1cnccc1)=O)=O |
| InChI | InChI=1S/C16H13NO5/c18-14(6-3-11-2-1-7-17-9-11)13-5-4-12(8-15(13)19)22-10-16(20)21/h1-9,19H,10H2,(H,20,21) |
| InChIK | PBXOEHNHTOECAM-UHFFFAOYSA-N |
| TotalMolweight | 299.281 |
| Molweight | 299.281 |
| MonoisotopicMass | 299.079374 |
| CLogP | 1.0172 |
| CLogS | -2.542 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 230.24 |
| Relative PSA | 0.31815 |
| PolarSurfaceArea | 96.72 |
| Druglikeness | 0.6245 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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