(4E)-1-(5-bromopyridin-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
Formula:C22H13N3O5BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-(5-bromopyridin-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-(5-bromopyridin-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C22H13N3O5BrF |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c(cccc1)c1F)N(C1=O)c(cc2)ncc2Br)\C1=O)=O |
| InChI | InChI=1S/C22H13BrFN3O5/c23-13-7-10-17(25-11-13)26-19(15-3-1-2-4-16(15)24)18(21(29)22(26)30)20(28)12-5-8-14(9-6-12)27(31)32/h1-11,19,28H/t19-/m1/s1 |
| InChIK | FAZKHIJOJWMCCI-LJQANCHMSA-N |
| TotalMolweight | 498.263 |
| Molweight | 498.263 |
| MonoisotopicMass | 497.002261 |
| CLogP | 2.6892 |
| CLogS | -5.331 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 314.26 |
| Relative PSA | 0.26768 |
| PolarSurfaceArea | 116.32 |
| Druglikeness | -8.8184 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-1-(5-bromopyridin-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-1-(5-bromopyridin-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
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