(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
Formula:C17H12NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C17H12NO3Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c1ccccc1)NC1=O)/C1=O |
| InChI | InChI=1S/C17H12BrNO3/c18-12-8-6-11(7-9-12)15(20)13-14(19-17(22)16(13)21)10-4-2-1-3-5-10/h1-9,14,20H,(H,19,22)/t14-/m1/s1 |
| InChIK | IOQLVGIKVJQEND-CQSZACIVSA-N |
| TotalMolweight | 358.19 |
| Molweight | 358.19 |
| MonoisotopicMass | 357.000055 |
| CLogP | 2.4114 |
| CLogS | -3.344 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 226.88 |
| Relative PSA | 0.2232 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | -2.0574 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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