1,3-dioxo-2-[4-[(E)-2-phenylethenyl]phenyl]isoindole-5-carboxylate
Formula:C23H14NO4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1,3-dioxo-2-[4-[(E)-2-phenylethenyl]phenyl]isoindole-5-carboxylate is a drug-like molecule.
| MolName | 1,3-dioxo-2-[4-[(E)-2-phenylethenyl]phenyl]isoindole-5-carboxylate |
| MolecularFormula | C23H14NO4 |
| Smiles | [O-]C(c(cc1)cc(C(N2c3ccc(/C=C/c4ccccc4)cc3)=O)c1C2=O)=O |
| InChI | InChI=1S/C23H15NO4/c25-21-19-13-10-17(23(27)28)14-20(19)22(26)24(21)18-11-8-16(9-12-18)7-6-15-4-2-1-3-5-15/h1-14H,(H,27,28)/p-1 |
| InChIK | PCDUFLVMNKKWPZ-UHFFFAOYSA-M |
| TotalMolweight | 368.367 |
| Molweight | 368.367 |
| MonoisotopicMass | 368.092284 |
| CLogP | 2.1049 |
| CLogS | -5.619 |
| H Acceptors | 5 |
| TotalSurfaceArea | 276.86 |
| Relative PSA | 0.2057 |
| PolarSurfaceArea | 77.51 |
| Druglikeness | 1.6524 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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