(E)-3-(6-sulfopyridin-3-yl)prop-2-enoic acid
Formula:C8H7NO5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(6-sulfopyridin-3-yl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(6-sulfopyridin-3-yl)prop-2-enoic acid |
| MolecularFormula | C8H7NO5S |
| Smiles | OC(/C=C/c(cc1)cnc1S(O)(=O)=O)=O |
| InChI | InChI=1S/C8H7NO5S/c10-8(11)4-2-6-1-3-7(9-5-6)15(12,13)14/h1-5H,(H,10,11)(H,12,13,14) |
| InChIK | NALFZAVWVCOHFN-UHFFFAOYSA-N |
| TotalMolweight | 229.212 |
| Molweight | 229.212 |
| MonoisotopicMass | 229.004494 |
| CLogP | -1.6589 |
| CLogS | 0.427 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 157.55 |
| Relative PSA | 0.5001 |
| PolarSurfaceArea | 112.94 |
| Druglikeness | -0.6755 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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