2-(3-Methylphenyl)pyridine-4-carboxylic acid
Formula:C13H11NO2
CAS:100004-94-2
| Property | Value |
| Casrn | 100004-94-2 |
| MolName | 2-(3-Methylphenyl)pyridine-4-carboxylic acid |
| MolecularFormula | C13H11NO2 |
| Smiles | Cc1cccc(-c2nccc(C(O)=O)c2)c1 |
| InChI | InChI=1S/C13H11NO2/c1-9-3-2-4-10(7-9)12-8-11(13(15)16)5-6-14-12/h2-8H,1H3,(H,15,16) |
| InChIK | IAIXMJKQOKCRSW-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 6e5776c8b5a9653a |
| TotalMolweight | 213.235 |
| Molweight | 213.235 |
| MonoisotopicMass | 213.078979 |
| CLogP | 2.2379 |
| CLogS | -2.956 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 168.14 |
| Relative PSA | 0.22071 |
| PolarSurfaceArea | 50.19 |
| Druglikeness | -1.5864 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Molecula Flexibility | 0.39109 |
| Molecular Complexity | 0.67407 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |