(4E)-1-(3-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione
Formula:C14H9N2O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-1-(3-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4E)-1-(3-bromophenyl)-4-(thiophen-2-ylmethylidene)pyrazolidine-3,5-dione |
| MolecularFormula | C14H9N2O2BrS |
| Smiles | O=C(/C(/C1=O)=C\c2cccs2)NN1c1cccc(Br)c1 |
| InChI | InChI=1S/C14H9BrN2O2S/c15-9-3-1-4-10(7-9)17-14(19)12(13(18)16-17)8-11-5-2-6-20-11/h1-8H,(H,16,18) |
| InChIK | BYTBTVUPGMKVHA-UHFFFAOYSA-N |
| TotalMolweight | 349.207 |
| Molweight | 349.207 |
| MonoisotopicMass | 347.956809 |
| CLogP | 1.9354 |
| CLogS | -3.734 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 216.06 |
| Relative PSA | 0.28441 |
| PolarSurfaceArea | 77.65 |
| Druglikeness | 3.7037 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| StereoCon |
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