(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C24H17N3O7
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H17N3O7 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCO4)\O)N(Cc3cnccc3)C2=O)ccc1)=O |
| InChI | InChI=1S/C24H17N3O7/c28-22(16-6-7-18-19(10-16)34-13-33-18)20-21(15-4-1-5-17(9-15)27(31)32)26(24(30)23(20)29)12-14-3-2-8-25-11-14/h1-11,21,28H,12-13H2/t21-/m1/s1 |
| InChIK | FHPWBEJKJZUMCL-OAQYLSRUSA-N |
| TotalMolweight | 459.413 |
| Molweight | 459.413 |
| MonoisotopicMass | 459.106652 |
| CLogP | 1.5461 |
| CLogS | -3.847 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 323.3 |
| Relative PSA | 0.32205 |
| PolarSurfaceArea | 134.78 |
| Druglikeness | -4.5998 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41176 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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