(E)-4-(2-carbamoylphenyl)imino-2,3-dichlorobut-2-enoic acid
Formula:C11H8N2O3Cl2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-4-(2-carbamoylphenyl)imino-2,3-dichlorobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(2-carbamoylphenyl)imino-2,3-dichlorobut-2-enoic acid |
| MolecularFormula | C11H8N2O3Cl2 |
| Smiles | NC(c(cccc1)c1/N=C/C(/Cl)=C(/C(O)=O)\Cl)=O |
| InChI | InChI=1S/C11H8Cl2N2O3/c12-7(9(13)11(17)18)5-15-8-4-2-1-3-6(8)10(14)16/h1-5H,(H2,14,16)(H,17,18) |
| InChIK | DUSNSDALCYJUAZ-UHFFFAOYSA-N |
| TotalMolweight | 287.102 |
| Molweight | 287.102 |
| MonoisotopicMass | 285.991197 |
| CLogP | 0.6695 |
| CLogS | -3.168 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 202.15 |
| Relative PSA | 0.32629 |
| PolarSurfaceArea | 92.75 |
| Druglikeness | -1.6035 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | 1,2-dihalo-alkene; imine/hydrazone of aldehyde; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-(2-carbamoylphenyl)imino-2,3-dichlorobut-2-enoic acid | 2 - (E)-4-(2-carbamoylphenyl)imino-2,3-dichlorobut-2-enoic acid
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