(4E)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
Formula:C21H15N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C21H15N2O4Br |
| Smiles | O/C(/c1ccncc1)=C(\C(c(cc1)ccc1Br)N(Cc1ccco1)C1=O)/C1=O |
| InChI | InChI=1S/C21H15BrN2O4/c22-15-5-3-13(4-6-15)18-17(19(25)14-7-9-23-10-8-14)20(26)21(27)24(18)12-16-2-1-11-28-16/h1-11,18,25H,12H2/t18-/m1/s1 |
| InChIK | XNSAKCNCIVJEFE-GOSISDBHSA-N |
| TotalMolweight | 439.264 |
| Molweight | 439.264 |
| MonoisotopicMass | 438.021519 |
| CLogP | 2.2702 |
| CLogS | -3.192 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 287.69 |
| Relative PSA | 0.23571 |
| PolarSurfaceArea | 83.64 |
| Druglikeness | -1.3918 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
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