1-[(Z)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)phenyl]piperazine-2,5-dione
Formula:C16H12N3O3F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)phenyl]piperazine-2,5-dione is a drug-like molecule.
| MolName | 1-[(Z)-furan-2-ylmethylideneamino]-4-[3-(trifluoromethyl)phenyl]piperazine-2,5-dione |
| MolecularFormula | C16H12N3O3F3 |
| Smiles | O=C(CN(C(C1)=O)/N=C\c2ccco2)N1c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C16H12F3N3O3/c17-16(18,19)11-3-1-4-12(7-11)21-9-15(24)22(10-14(21)23)20-8-13-5-2-6-25-13/h1-8H,9-10H2 |
| InChIK | CGXZGZBUMNKOBT-UHFFFAOYSA-N |
| TotalMolweight | 351.283 |
| Molweight | 351.283 |
| MonoisotopicMass | 351.083076 |
| CLogP | 2.0007 |
| CLogS | -3.602 |
| H Acceptors | 6 |
| TotalSurfaceArea | 247.05 |
| Relative PSA | 0.23801 |
| PolarSurfaceArea | 66.12 |
| Druglikeness | -1.8821 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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