Chemical : (2-Methylpyridin-4-yl)acetic acid
Casrn : 147028-79-3 |
MolName : (2-Methylpyridin-4-yl)acetic acid |
MolecularFormula : C8H9NO2 |
Smiles : Cc1nccc(CC(O)=O)c1 |
InChI : InChI=1S/C8H9NO2/c1-6-4-7(2-3-9-6)5-8(10)11/h2-4H,5H2,1H3,(H,10,11) |
InChIK : AFQJGTAZJOXKSJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 665612ff55e6cd48 |
TotalMolweight : 151.164 |
Molweight : 151.164 |
MonoisotopicMass : 151.063329 |
CLogP : 0.5398 |
CLogS : -1.167 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 122.14 |
Relative PSA : 0.30383 |
PolarSurfaceArea : 50.19 |
Druglikeness : -1.4721 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.59237 |
Molecular Complexity : 0.61821 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |