(3Z)-3-(2,2,2-trichloroethylidene)-1H-1,8-naphthyridine-2,4-dione
Formula:C10H5N2O2Cl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(3Z)-3-(2,2,2-trichloroethylidene)-1H-1,8-naphthyridine-2,4-dione is a drug-like molecule.
| MolName | (3Z)-3-(2,2,2-trichloroethylidene)-1H-1,8-naphthyridine-2,4-dione |
| MolecularFormula | C10H5N2O2Cl3 |
| Smiles | O=C(/C(/C(N1)=O)=C/C(Cl)(Cl)Cl)c2c1nccc2 |
| InChI | InChI=1S/C10H5Cl3N2O2/c11-10(12,13)4-6-7(16)5-2-1-3-14-8(5)15-9(6)17/h1-4H,(H,14,15,17) |
| InChIK | VLYBEPRJQLAFMY-UHFFFAOYSA-N |
| TotalMolweight | 291.521 |
| Molweight | 291.521 |
| MonoisotopicMass | 289.941659 |
| CLogP | 1.9859 |
| CLogS | -3.555 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 186.86 |
| Relative PSA | 0.25961 |
| PolarSurfaceArea | 59.06 |
| Druglikeness | 3.0101 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | twice activated DB; allyl/benzyl chloride |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (3Z)-3-(2,2,2-trichloroethylidene)-1H-1,8-naphthyridine-2,4-dione | 2 - (3Z)-3-(2,2,2-trichloroethylidene)-1H-1,8-naphthyridine-2,4-dione
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