(1,3-dioxoisoindol-2-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
Formula:C18H12N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1,3-dioxoisoindol-2-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (1,3-dioxoisoindol-2-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate |
| MolecularFormula | C18H12N2O6 |
| Smiles | [O-][N+](c1ccc(/C=C/C(OCN(C(c2c3cccc2)=O)C3=O)=O)cc1)=O |
| InChI | InChI=1S/C18H12N2O6/c21-16(10-7-12-5-8-13(9-6-12)20(24)25)26-11-19-17(22)14-3-1-2-4-15(14)18(19)23/h1-10H,11H2 |
| InChIK | PZGDQMBEYBFLJJ-UHFFFAOYSA-N |
| TotalMolweight | 352.301 |
| Molweight | 352.301 |
| MonoisotopicMass | 352.069538 |
| CLogP | 1.8286 |
| CLogS | -4.357 |
| H Acceptors | 8 |
| TotalSurfaceArea | 257 |
| Relative PSA | 0.32331 |
| PolarSurfaceArea | 109.5 |
| Druglikeness | -5.7841 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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