(E)-4-(4-bromo-3-chloroanilino)-4-oxobut-2-enoate
Formula:C10H6NO3BrCl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
(E)-4-(4-bromo-3-chloroanilino)-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-(4-bromo-3-chloroanilino)-4-oxobut-2-enoate |
| MolecularFormula | C10H6NO3BrCl |
| Smiles | [O-]C(/C=C/C(Nc(cc1)cc(Cl)c1Br)=O)=O |
| InChI | InChI=1S/C10H7BrClNO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/p-1 |
| InChIK | GFBRARZNPGXCKF-UHFFFAOYSA-M |
| TotalMolweight | 303.519 |
| Molweight | 303.519 |
| MonoisotopicMass | 301.921957 |
| CLogP | -0.0011995 |
| CLogS | -3.315 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 188.3 |
| Relative PSA | 0.2752 |
| PolarSurfaceArea | 69.23 |
| Druglikeness | -1.8485 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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