(4Z)-4-[(5-hydroxy-2-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C16H11N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(5-hydroxy-2-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[(5-hydroxy-2-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C16H11N3O5 |
| Smiles | [O-][N+](c(cc1)c(/C=C(/C(NN2c3ccccc3)=O)\C2=O)cc1O)=O |
| InChI | InChI=1S/C16H11N3O5/c20-12-6-7-14(19(23)24)10(8-12)9-13-15(21)17-18(16(13)22)11-4-2-1-3-5-11/h1-9,20H,(H,17,21) |
| InChIK | WOLYNVFNMPHOKZ-UHFFFAOYSA-N |
| TotalMolweight | 325.279 |
| Molweight | 325.279 |
| MonoisotopicMass | 325.069872 |
| CLogP | 0.0763 |
| CLogS | -3.054 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 231.51 |
| Relative PSA | 0.36547 |
| PolarSurfaceArea | 115.46 |
| Druglikeness | -1.0192 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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