(E)-4-[(2-chloropyridin-3-yl)amino]-4-oxobut-2-enoic acid
Formula:C9H7N2O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[(2-chloropyridin-3-yl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[(2-chloropyridin-3-yl)amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C9H7N2O3Cl |
| Smiles | OC(/C=C/C(Nc1cccnc1Cl)=O)=O |
| InChI | InChI=1S/C9H7ClN2O3/c10-9-6(2-1-5-11-9)12-7(13)3-4-8(14)15/h1-5H,(H,12,13)(H,14,15) |
| InChIK | ABRUCYADYVVOSX-UHFFFAOYSA-N |
| TotalMolweight | 226.619 |
| Molweight | 226.619 |
| MonoisotopicMass | 226.01452 |
| CLogP | 0.4461 |
| CLogS | -1.449 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 167.25 |
| Relative PSA | 0.36837 |
| PolarSurfaceArea | 79.29 |
| Druglikeness | 1.2003 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-[(2-chloropyridin-3-yl)amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[(2-chloropyridin-3-yl)amino]-4-oxobut-2-enoic acid
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