Chemical : 3-(2-Methoxyphenyl)pyridine-4-carboxylic acid
Casrn : 100004-81-7 |
MolName : 3-(2-Methoxyphenyl)pyridine-4-carboxylic acid |
MolecularFormula : C13H11NO3 |
Smiles : COc(cccc1)c1-c(cncc1)c1C(O)=O |
InChI : InChI=1S/C13H11NO3/c1-17-12-5-3-2-4-9(12)11-8-14-7-6-10(11)13(15)16/h2-8H,1H3,(H,15,16) |
InChIK : MEYHBIZGGUXZHE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 98cb334b06935f99 |
TotalMolweight : 229.234 |
Molweight : 229.234 |
MonoisotopicMass : 229.073894 |
CLogP : 1.733 |
CLogS : -2.938 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 178.14 |
Relative PSA : 0.26445 |
PolarSurfaceArea : 59.42 |
Druglikeness : -1.3547 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47059 |
Molecula Flexibility : 0.3743 |
Molecular Complexity : 0.75329 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |