(5E,7E)-4-oxo-8-phenylocta-5,7-dienoic acid
Formula:C14H14O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E,7E)-4-oxo-8-phenylocta-5,7-dienoic acid is a drug-like molecule.
| MolName | (5E,7E)-4-oxo-8-phenylocta-5,7-dienoic acid |
| MolecularFormula | C14H14O3 |
| Smiles | OC(CCC(/C=C/C=C/c1ccccc1)=O)=O |
| InChI | InChI=1S/C14H14O3/c15-13(10-11-14(16)17)9-5-4-8-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17) |
| InChIK | BILYKLVOWSXGCX-UHFFFAOYSA-N |
| TotalMolweight | 230.262 |
| Molweight | 230.262 |
| MonoisotopicMass | 230.094295 |
| CLogP | 2.4407 |
| CLogS | -2.773 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 195.63 |
| Relative PSA | 0.20028 |
| PolarSurfaceArea | 54.37 |
| Druglikeness | -0.47663 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.76471 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E,7E)-4-oxo-8-phenylocta-5,7-dienoic acid | 2 - (5E,7E)-4-oxo-8-phenylocta-5,7-dienoic acid
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