2-[2,6-dibromo-4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid
Formula:C21H14O4Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2,6-dibromo-4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid is not a drug-like molecule.
| MolName | 2-[2,6-dibromo-4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid |
| MolecularFormula | C21H14O4Br2 |
| Smiles | OC(COc(c(Br)cc(/C=C/C(c1cc2ccccc2cc1)=O)c1)c1Br)=O |
| InChI | InChI=1S/C21H14Br2O4/c22-17-9-13(10-18(23)21(17)27-12-20(25)26)5-8-19(24)16-7-6-14-3-1-2-4-15(14)11-16/h1-11H,12H2,(H,25,26) |
| InChIK | MBAPQUAKCNYSCD-UHFFFAOYSA-N |
| TotalMolweight | 490.146 |
| Molweight | 490.146 |
| MonoisotopicMass | 487.925882 |
| CLogP | 5.0086 |
| CLogS | -6.907 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 296.99 |
| Relative PSA | 0.16559 |
| PolarSurfaceArea | 63.6 |
| Druglikeness | -1.3326 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2,6-dibromo-4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid | 2 - 2-[2,6-dibromo-4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetic acid
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