(4Z)-4-[(2-chloro-4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C16H10N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(2-chloro-4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[(2-chloro-4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C16H10N3O4Cl |
| Smiles | [O-][N+](c1cc(Cl)c(/C=C(/C(NN2c3ccccc3)=O)\C2=O)cc1)=O |
| InChI | InChI=1S/C16H10ClN3O4/c17-14-9-12(20(23)24)7-6-10(14)8-13-15(21)18-19(16(13)22)11-4-2-1-3-5-11/h1-9H,(H,18,21) |
| InChIK | HEWHUZVZLOJWMN-UHFFFAOYSA-N |
| TotalMolweight | 343.725 |
| Molweight | 343.725 |
| MonoisotopicMass | 343.035984 |
| CLogP | 1.028 |
| CLogS | -4.086 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 240.58 |
| Relative PSA | 0.29724 |
| PolarSurfaceArea | 95.23 |
| Druglikeness | -0.97468 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58333 |
| 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 | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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