(E)-4-(4-chlorophenyl)-4-oxobut-2-enoate
Formula:C10H6O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(4-chlorophenyl)-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate |
| MolecularFormula | C10H6O3Cl |
| Smiles | [O-]C(/C=C/C(c(cc1)ccc1Cl)=O)=O |
| InChI | InChI=1S/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/p-1 |
| InChIK | VQVQEUFKSRHRCT-UHFFFAOYSA-M |
| TotalMolweight | 209.608 |
| Molweight | 209.608 |
| MonoisotopicMass | 209.000547 |
| CLogP | -0.5589 |
| CLogS | -2.823 |
| H Acceptors | 3 |
| TotalSurfaceArea | 158.21 |
| Relative PSA | 0.2551 |
| PolarSurfaceArea | 57.2 |
| Druglikeness | 0.53655 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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