2-[(E)-2-pyridin-4-ylethenyl]benzenesulfonic acid
Formula:C13H11NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-pyridin-4-ylethenyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 2-[(E)-2-pyridin-4-ylethenyl]benzenesulfonic acid |
| MolecularFormula | C13H11NO3S |
| Smiles | OS(c1c(/C=C/c2ccncc2)cccc1)(=O)=O |
| InChI | InChI=1S/C13H11NO3S/c15-18(16,17)13-4-2-1-3-12(13)6-5-11-7-9-14-10-8-11/h1-10H,(H,15,16,17) |
| InChIK | JOCKJHNQOMCRKG-UHFFFAOYSA-N |
| TotalMolweight | 261.3 |
| Molweight | 261.3 |
| MonoisotopicMass | 261.045964 |
| CLogP | 0.6364 |
| CLogS | -1.563 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 193.21 |
| Relative PSA | 0.2725 |
| PolarSurfaceArea | 75.64 |
| Druglikeness | -1.6754 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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