(E)-4-oxo-4-[2-(2-phenylethynyl)anilino]but-2-enoate
Formula:C18H12NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[2-(2-phenylethynyl)anilino]but-2-enoate is a drug-like molecule.
| MolName | (E)-4-oxo-4-[2-(2-phenylethynyl)anilino]but-2-enoate |
| MolecularFormula | C18H12NO3 |
| Smiles | [O-]C(/C=C/C(Nc(cccc1)c1C#Cc1ccccc1)=O)=O |
| InChI | InChI=1S/C18H13NO3/c20-17(12-13-18(21)22)19-16-9-5-4-8-15(16)11-10-14-6-2-1-3-7-14/h1-9,12-13H,(H,19,20)(H,21,22)/p-1 |
| InChIK | HHHFPVVMOBYDSB-UHFFFAOYSA-M |
| TotalMolweight | 290.297 |
| Molweight | 290.297 |
| MonoisotopicMass | 290.081719 |
| CLogP | 0.8516 |
| CLogS | -2.781 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 243.81 |
| Relative PSA | 0.21254 |
| PolarSurfaceArea | 69.23 |
| Druglikeness | -3.8671 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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