(Z)-4-anilino-3-chloro-4-oxobut-2-enoic acid
Formula:C10H8NO3Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(Z)-4-anilino-3-chloro-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (Z)-4-anilino-3-chloro-4-oxobut-2-enoic acid |
| MolecularFormula | C10H8NO3Cl |
| Smiles | OC(/C=C(/C(Nc1ccccc1)=O)\Cl)=O |
| InChI | InChI=1S/C10H8ClNO3/c11-8(6-9(13)14)10(15)12-7-4-2-1-3-5-7/h1-6H,(H,12,15)(H,13,14) |
| InChIK | BJIUYIORDHQBPQ-UHFFFAOYSA-N |
| TotalMolweight | 225.631 |
| Molweight | 225.631 |
| MonoisotopicMass | 225.019271 |
| CLogP | 1.2052 |
| CLogS | -2.436 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 166.7 |
| Relative PSA | 0.30378 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | 0.89723 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 2-halo-enone; 3-halo-enone |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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