2-[4-[(E)-3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
Formula:C19H14O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(E)-3-(1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid |
| MolecularFormula | C19H14O5 |
| Smiles | OC(COc1ccc(/C=C/C(c2cc(cccc3)c3o2)=O)cc1)=O |
| InChI | InChI=1S/C19H14O5/c20-16(18-11-14-3-1-2-4-17(14)24-18)10-7-13-5-8-15(9-6-13)23-12-19(21)22/h1-11H,12H2,(H,21,22) |
| InChIK | FGHVLQMEBCUPHR-UHFFFAOYSA-N |
| TotalMolweight | 322.315 |
| Molweight | 322.315 |
| MonoisotopicMass | 322.084125 |
| CLogP | 2.8694 |
| CLogS | -4.816 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 249.42 |
| Relative PSA | 0.25375 |
| PolarSurfaceArea | 76.74 |
| Druglikeness | 1.2425 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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