(E)-4-oxo-4-[(E)-3-phenylprop-2-enoxy]but-2-enoic acid
Formula:C13H12O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[(E)-3-phenylprop-2-enoxy]but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-[(E)-3-phenylprop-2-enoxy]but-2-enoic acid |
| MolecularFormula | C13H12O4 |
| Smiles | OC(/C=C/C(OC/C=C/c1ccccc1)=O)=O |
| InChI | InChI=1S/C13H12O4/c14-12(15)8-9-13(16)17-10-4-7-11-5-2-1-3-6-11/h1-9H,10H2,(H,14,15) |
| InChIK | YFRKDLHKSICTKM-UHFFFAOYSA-N |
| TotalMolweight | 232.234 |
| Molweight | 232.234 |
| MonoisotopicMass | 232.07356 |
| CLogP | 1.6884 |
| CLogS | -2.214 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 191.87 |
| Relative PSA | 0.25632 |
| PolarSurfaceArea | 63.6 |
| Druglikeness | -3.3848 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.76471 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| 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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