2-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]isoindole-1,3-dione
Formula:C17H11N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]isoindole-1,3-dione is a drug-like molecule.
| MolName | 2-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]isoindole-1,3-dione |
| MolecularFormula | C17H11N3O4 |
| Smiles | [O-][N+](c1c(/C=C/C=N\N(C(c2c3cccc2)=O)C3=O)cccc1)=O |
| InChI | InChI=1S/C17H11N3O4/c21-16-13-8-2-3-9-14(13)17(22)19(16)18-11-5-7-12-6-1-4-10-15(12)20(23)24/h1-11H |
| InChIK | XFJRBJQQOBRYAN-UHFFFAOYSA-N |
| TotalMolweight | 321.291 |
| Molweight | 321.291 |
| MonoisotopicMass | 321.074957 |
| CLogP | 1.7484 |
| CLogS | -4.334 |
| H Acceptors | 7 |
| TotalSurfaceArea | 240.25 |
| Relative PSA | 0.29786 |
| PolarSurfaceArea | 95.56 |
| Druglikeness | -1.3456 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]isoindole-1,3-dione | 2 - 2-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]isoindole-1,3-dione
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