(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienal
Formula:C11H9NO3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienal is a drug-like molecule.
| MolName | (2E,4E)-5-(4-nitrophenyl)penta-2,4-dienal |
| MolecularFormula | C11H9NO3 |
| Smiles | [O-][N+](c1ccc(/C=C/C=C/C=O)cc1)=O |
| InChI | InChI=1S/C11H9NO3/c13-9-3-1-2-4-10-5-7-11(8-6-10)12(14)15/h1-9H |
| InChIK | BKLWQDSDJBFRDF-UHFFFAOYSA-N |
| TotalMolweight | 203.196 |
| Molweight | 203.196 |
| MonoisotopicMass | 203.058244 |
| CLogP | 1.3462 |
| CLogS | -3.004 |
| H Acceptors | 4 |
| TotalSurfaceArea | 169.47 |
| Relative PSA | 0.25645 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -10.171 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.8 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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