(4E)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
Formula:C22H15N2O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C22H15N2O6Br |
| Smiles | [O-][N+](c1cccc(/C(/O)=C(/C(c(cc2)ccc2Br)N(Cc2ccco2)C2=O)\C2=O)c1)=O |
| InChI | InChI=1S/C22H15BrN2O6/c23-15-8-6-13(7-9-15)19-18(20(26)14-3-1-4-16(11-14)25(29)30)21(27)22(28)24(19)12-17-5-2-10-31-17/h1-11,19,26H,12H2/t19-/m1/s1 |
| InChIK | XEVKDMPRAMGAJP-LJQANCHMSA-N |
| TotalMolweight | 483.273 |
| Molweight | 483.273 |
| MonoisotopicMass | 482.011349 |
| CLogP | 2.3495 |
| CLogS | -4.447 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 312.6 |
| Relative PSA | 0.27914 |
| PolarSurfaceArea | 116.57 |
| Druglikeness | -6.3918 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
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