(4Z)-4-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C25H22N4O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(4Z)-4-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C25H22N4O5 |
| Smiles | [O-][N+](c(cc(cc1)-c2ccc(/C=C(/C(NN3c4ccccc4)=O)\C3=O)o2)c1N1CCCCC1)=O |
| InChI | InChI=1S/C25H22N4O5/c30-24-20(25(31)28(26-24)18-7-3-1-4-8-18)16-19-10-12-23(34-19)17-9-11-21(22(15-17)29(32)33)27-13-5-2-6-14-27/h1,3-4,7-12,15-16H,2,5-6,13-14H2,(H,26,30) |
| InChIK | AZDFMOZYNPWMGK-UHFFFAOYSA-N |
| TotalMolweight | 458.473 |
| Molweight | 458.473 |
| MonoisotopicMass | 458.159021 |
| CLogP | 2.1939 |
| CLogS | -5.802 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 340.21 |
| Relative PSA | 0.2621 |
| PolarSurfaceArea | 111.61 |
| Druglikeness | -0.55139 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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