(E)-4-oxo-4-(pyridin-1-ium-3-ylmethylamino)but-2-enoate
Formula:C10H10N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-(pyridin-1-ium-3-ylmethylamino)but-2-enoate is a drug-like molecule.
| MolName | (E)-4-oxo-4-(pyridin-1-ium-3-ylmethylamino)but-2-enoate |
| MolecularFormula | C10H10N2O3 |
| Smiles | [O-]C(/C=C/C(NCc1c[nH+]ccc1)=O)=O |
| InChI | InChI=1S/C10H10N2O3/c13-9(3-4-10(14)15)12-7-8-2-1-5-11-6-8/h1-6H,7H2,(H,12,13)(H,14,15) |
| InChIK | TXGCHSXRGITSHI-UHFFFAOYSA-N |
| TotalMolweight | 206.2 |
| Molweight | 206.2 |
| MonoisotopicMass | 206.069143 |
| CLogP | -4.6017 |
| CLogS | -0.766 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 155.8 |
| Relative PSA | 0.33261 |
| PolarSurfaceArea | 83.37 |
| Druglikeness | 0.24478 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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