(4E)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
Formula:C24H17N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C24H17N2O5Br |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c(cc1)ccc1Br)N(Cc1ccccc1)C1=O)\C1=O)=O |
| InChI | InChI=1S/C24H17BrN2O5/c25-18-10-6-16(7-11-18)21-20(22(28)17-8-12-19(13-9-17)27(31)32)23(29)24(30)26(21)14-15-4-2-1-3-5-15/h1-13,21,28H,14H2/t21-/m1/s1 |
| InChIK | VRHMKGUQVDMQPC-OAQYLSRUSA-N |
| TotalMolweight | 493.312 |
| Molweight | 493.312 |
| MonoisotopicMass | 492.032084 |
| CLogP | 3.1608 |
| CLogS | -4.765 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 322.91 |
| Relative PSA | 0.22653 |
| PolarSurfaceArea | 103.43 |
| Druglikeness | -6.3204 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
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