1,3-dioxo-2-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]isoindole-5-carboxylic acid
Formula:C24H15NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1,3-dioxo-2-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]isoindole-5-carboxylic acid is a drug-like molecule.
| MolName | 1,3-dioxo-2-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]isoindole-5-carboxylic acid |
| MolecularFormula | C24H15NO5 |
| Smiles | OC(c(cc1)cc(C(N2c3cc(/C=C/C(c4ccccc4)=O)ccc3)=O)c1C2=O)=O |
| InChI | InChI=1S/C24H15NO5/c26-21(16-6-2-1-3-7-16)12-9-15-5-4-8-18(13-15)25-22(27)19-11-10-17(24(29)30)14-20(19)23(25)28/h1-14H,(H,29,30) |
| InChIK | IAVDZGJTKSUAHI-UHFFFAOYSA-N |
| TotalMolweight | 397.385 |
| Molweight | 397.385 |
| MonoisotopicMass | 397.095024 |
| CLogP | 3.6181 |
| CLogS | -5.707 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 293.43 |
| Relative PSA | 0.2345 |
| PolarSurfaceArea | 91.75 |
| Druglikeness | 2.4335 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1,3-dioxo-2-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]isoindole-5-carboxylic acid | 2 - 1,3-dioxo-2-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]isoindole-5-carboxylic acid
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