N-(4-chlorophenyl)-2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenoxy]acetamide
Formula:C24H17N4O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(4-chlorophenyl)-2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenoxy]acetamide is a drug-like molecule.
| MolName | N-(4-chlorophenyl)-2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenoxy]acetamide |
| MolecularFormula | C24H17N4O6Cl |
| Smiles | [O-][N+](c(cc1)cc(/C=C(/C(NN2c3ccccc3)=O)\C2=O)c1OCC(Nc(cc1)ccc1Cl)=O)=O |
| InChI | InChI=1S/C24H17ClN4O6/c25-16-6-8-17(9-7-16)26-22(30)14-35-21-11-10-19(29(33)34)12-15(21)13-20-23(31)27-28(24(20)32)18-4-2-1-3-5-18/h1-13H,14H2,(H,26,30)(H,27,31) |
| InChIK | BBQIQPMQMIUTJW-UHFFFAOYSA-N |
| TotalMolweight | 492.874 |
| Molweight | 492.874 |
| MonoisotopicMass | 492.083663 |
| CLogP | 1.7504 |
| CLogS | -5.378 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 353.31 |
| Relative PSA | 0.30005 |
| PolarSurfaceArea | 133.56 |
| Druglikeness | -0.51448 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-(4-chlorophenyl)-2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenoxy]acetamide | 2 - N-(4-chlorophenyl)-2-[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-4-nitrophenoxy]acetamide
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