(E)-3-[6-[(E)-2-carboxyethenyl]pyridin-2-yl]prop-2-enoic acid
Formula:C11H9NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[6-[(E)-2-carboxyethenyl]pyridin-2-yl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[6-[(E)-2-carboxyethenyl]pyridin-2-yl]prop-2-enoic acid |
| MolecularFormula | C11H9NO4 |
| Smiles | OC(/C=C/c1cccc(/C=C/C(O)=O)n1)=O |
| InChI | InChI=1S/C11H9NO4/c13-10(14)6-4-8-2-1-3-9(12-8)5-7-11(15)16/h1-7H,(H,13,14)(H,15,16) |
| InChIK | XSRDVAOKVACXQZ-UHFFFAOYSA-N |
| TotalMolweight | 219.195 |
| Molweight | 219.195 |
| MonoisotopicMass | 219.053159 |
| CLogP | 0.3953 |
| CLogS | -1.635 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 173.22 |
| Relative PSA | 0.36514 |
| PolarSurfaceArea | 87.49 |
| Druglikeness | 0.34271 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 7 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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