(E)-4-oxo-4-(4-piperidin-1-ylanilino)but-2-enoate
Formula:C15H17N2O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-4-oxo-4-(4-piperidin-1-ylanilino)but-2-enoate is a drug-like molecule.
| MolName | (E)-4-oxo-4-(4-piperidin-1-ylanilino)but-2-enoate |
| MolecularFormula | C15H17N2O3 |
| Smiles | [O-]C(/C=C/C(Nc(cc1)ccc1N1CCCCC1)=O)=O |
| InChI | InChI=1S/C15H18N2O3/c18-14(8-9-15(19)20)16-12-4-6-13(7-5-12)17-10-2-1-3-11-17/h4-9H,1-3,10-11H2,(H,16,18)(H,19,20)/p-1 |
| InChIK | SVLSMQALWUUSJF-UHFFFAOYSA-M |
| TotalMolweight | 273.311 |
| Molweight | 273.311 |
| MonoisotopicMass | 273.123918 |
| CLogP | -0.4994 |
| CLogS | -2.737 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 219.85 |
| Relative PSA | 0.25185 |
| PolarSurfaceArea | 72.47 |
| Druglikeness | 0.35054 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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