(E)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)but-2-enoic acid
Formula:C16H11NO4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)but-2-enoic acid |
| MolecularFormula | C16H11NO4 |
| Smiles | OC(/C=C/CN(C(c1c2c3cccc2ccc1)=O)C3=O)=O |
| InChI | InChI=1S/C16H11NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-8H,9H2,(H,18,19) |
| InChIK | SKEVAPSVYAMJBM-UHFFFAOYSA-N |
| TotalMolweight | 281.266 |
| Molweight | 281.266 |
| MonoisotopicMass | 281.068809 |
| CLogP | 1.9746 |
| CLogS | -3.318 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 204.52 |
| Relative PSA | 0.27269 |
| PolarSurfaceArea | 74.68 |
| Druglikeness | 3.7785 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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