(4E)-5-(3-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
Formula:C21H19N2O7Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-5-(3-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(3-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C21H19N2O7Br |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c1cccc(Br)c1)N(CCOCCO)C1=O)\C1=O)=O |
| InChI | InChI=1S/C21H19BrN2O7/c22-15-3-1-2-14(12-15)18-17(19(26)13-4-6-16(7-5-13)24(29)30)20(27)21(28)23(18)8-10-31-11-9-25/h1-7,12,18,25-26H,8-11H2/t18-/m1/s1 |
| InChIK | PBZPRZZJFDQHAV-GOSISDBHSA-N |
| TotalMolweight | 491.293 |
| Molweight | 491.293 |
| MonoisotopicMass | 490.037564 |
| CLogP | 1.1298 |
| CLogS | -3.156 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 320.78 |
| Relative PSA | 0.30005 |
| PolarSurfaceArea | 132.89 |
| Druglikeness | -9.4299 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-5-(3-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-5-(3-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
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