[4-chloro-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate
Formula:C21H13N2O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[4-chloro-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate is a drug-like molecule.
| MolName | [4-chloro-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C21H13N2O5Cl |
| Smiles | O=C(c1ccco1)Oc(cc1)c(/C=C(/C(NN2c3ccccc3)=O)\C2=O)cc1Cl |
| InChI | InChI=1S/C21H13ClN2O5/c22-14-8-9-17(29-21(27)18-7-4-10-28-18)13(11-14)12-16-19(25)23-24(20(16)26)15-5-2-1-3-6-15/h1-12H,(H,23,25) |
| InChIK | GEZRAXVQJFZRHP-UHFFFAOYSA-N |
| TotalMolweight | 408.796 |
| Molweight | 408.796 |
| MonoisotopicMass | 408.0513 |
| CLogP | 2.5688 |
| CLogS | -4.778 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 294.11 |
| Relative PSA | 0.26602 |
| PolarSurfaceArea | 88.85 |
| Druglikeness | 3.7513 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [4-chloro-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate | 2 - [4-chloro-2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate
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