(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C25H19N3O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H19N3O7 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(Cc3cnccc3)C2=O)ccc1)=O |
| InChI | InChI=1S/C25H19N3O7/c29-23(17-6-7-19-20(12-17)35-10-9-34-19)21-22(16-4-1-5-18(11-16)28(32)33)27(25(31)24(21)30)14-15-3-2-8-26-13-15/h1-8,11-13,22,29H,9-10,14H2/t22-/m1/s1 |
| InChIK | PUDURMAARRCKAS-JOCHJYFZSA-N |
| TotalMolweight | 473.44 |
| Molweight | 473.44 |
| MonoisotopicMass | 473.122302 |
| CLogP | 1.4135 |
| CLogS | -3.318 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 337.06 |
| Relative PSA | 0.30891 |
| PolarSurfaceArea | 134.78 |
| Druglikeness | -11.627 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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