2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetic acid
Formula:C18H14O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetic acid |
| MolecularFormula | C18H14O5 |
| Smiles | OC(COc1ccc(/C=C(\COc2c3cccc2)/C3=O)cc1)=O |
| InChI | InChI=1S/C18H14O5/c19-17(20)11-22-14-7-5-12(6-8-14)9-13-10-23-16-4-2-1-3-15(16)18(13)21/h1-9H,10-11H2,(H,19,20) |
| InChIK | WKPOAJGVIWCACF-UHFFFAOYSA-N |
| TotalMolweight | 310.304 |
| Molweight | 310.304 |
| MonoisotopicMass | 310.084125 |
| CLogP | 2.4838 |
| CLogS | -3.621 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 233.6 |
| Relative PSA | 0.25334 |
| PolarSurfaceArea | 72.83 |
| Druglikeness | 0.7508 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetic acid | 2 - 2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetic acid
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