4-amino-2-[(E)-3-(3-bromophenyl)prop-2-enoyl]isoindole-1,3-dione
Formula:C17H11N2O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-amino-2-[(E)-3-(3-bromophenyl)prop-2-enoyl]isoindole-1,3-dione is a drug-like molecule.
| MolName | 4-amino-2-[(E)-3-(3-bromophenyl)prop-2-enoyl]isoindole-1,3-dione |
| MolecularFormula | C17H11N2O3Br |
| Smiles | Nc1cccc(C(N2C(/C=C/c3cccc(Br)c3)=O)=O)c1C2=O |
| InChI | InChI=1S/C17H11BrN2O3/c18-11-4-1-3-10(9-11)7-8-14(21)20-16(22)12-5-2-6-13(19)15(12)17(20)23/h1-9H,19H2 |
| InChIK | DGFNGIZXCZHTQK-UHFFFAOYSA-N |
| TotalMolweight | 371.189 |
| Molweight | 371.189 |
| MonoisotopicMass | 369.995304 |
| CLogP | 2.8712 |
| CLogS | -4.357 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 236.72 |
| Relative PSA | 0.24476 |
| PolarSurfaceArea | 80.47 |
| Druglikeness | -1.4687 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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