(2E,4E)-2-cyano-5-phenylpenta-2,4-dienoic acid
Formula:C12H9NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E,4E)-2-cyano-5-phenylpenta-2,4-dienoic acid is a drug-like molecule.
| MolName | (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoic acid |
| MolecularFormula | C12H9NO2 |
| Smiles | N#C/C(/C(O)=O)=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C12H9NO2/c13-9-11(12(14)15)8-4-7-10-5-2-1-3-6-10/h1-8H,(H,14,15) |
| InChIK | UBDXZYYYWGIRGN-UHFFFAOYSA-N |
| TotalMolweight | 199.208 |
| Molweight | 199.208 |
| MonoisotopicMass | 199.063329 |
| CLogP | 1.9825 |
| CLogS | -2.583 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 170.28 |
| Relative PSA | 0.23315 |
| PolarSurfaceArea | 61.09 |
| Druglikeness | -3.6155 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoic acid | 2 - (2E,4E)-2-cyano-5-phenylpenta-2,4-dienoic acid
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