Chemical : (2E)-3-Methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]acrylic acid
Casrn : 1429767-29-2 |
MolName : (2E)-3-Methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]acrylic acid |
MolecularFormula : C17H14NO4F3 |
Smiles : CO/C=C(/C(O)=O)\c1c(COc2cccc(C(F)(F)F)n2)cccc1 |
InChI : InChI=1S/C17H14F3NO4/c1-24-10-13(16(22)23)12-6-3-2-5-11(12)9-25-15-8-4-7-14(21-15)17(18,19)20/h2-8,10H,9H2,1H3,(H,22,23) |
InChIK : HUGINNZOWWNDGC-UHFFFAOYSA-N |
CanonicalSyTyLFy : f6f275843fdacf59 |
TotalMolweight : 353.295 |
Molweight : 353.295 |
MonoisotopicMass : 353.087493 |
CLogP : 2.3478 |
CLogS : -3.404 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 256.07 |
Relative PSA : 0.22302 |
PolarSurfaceArea : 68.65 |
Druglikeness : -7.0635 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52 |
Molecula Flexibility : 0.49457 |
Molecular Complexity : 0.79656 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
2 Click to Load Molecule - (2E)-3-Methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]acrylic acid
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