(E)-5-(1,3-dioxoisoindol-2-yl)pent-2-enoic acid
Formula:C13H11NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-5-(1,3-dioxoisoindol-2-yl)pent-2-enoic acid is a drug-like molecule.
| MolName | (E)-5-(1,3-dioxoisoindol-2-yl)pent-2-enoic acid |
| MolecularFormula | C13H11NO4 |
| Smiles | OC(/C=C/CCN(C(c1c2cccc1)=O)C2=O)=O |
| InChI | InChI=1S/C13H11NO4/c15-11(16)7-3-4-8-14-12(17)9-5-1-2-6-10(9)13(14)18/h1-3,5-7H,4,8H2,(H,15,16) |
| InChIK | QEJOJPBVXRHIGJ-UHFFFAOYSA-N |
| TotalMolweight | 245.233 |
| Molweight | 245.233 |
| MonoisotopicMass | 245.068809 |
| CLogP | 1.2346 |
| CLogS | -1.982 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 183.68 |
| Relative PSA | 0.30363 |
| PolarSurfaceArea | 74.68 |
| Druglikeness | 2.6011 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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