Chemical : (2-Fluoro-5-methoxyphenyl)acetic acid
Casrn : 798563-50-5 |
MolName : (2-Fluoro-5-methoxyphenyl)acetic acid |
MolecularFormula : C9H9O3F |
Smiles : COc(cc1)cc(CC(O)=O)c1F |
InChI : InChI=1S/C9H9FO3/c1-13-7-2-3-8(10)6(4-7)5-9(11)12/h2-4H,5H2,1H3,(H,11,12) |
InChIK : FQQPGAGVFVTCDB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 856577cd8c56e134 |
TotalMolweight : 184.165 |
Molweight : 184.165 |
MonoisotopicMass : 184.053573 |
CLogP : 1.1736 |
CLogS : -1.926 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 139.73 |
Relative PSA : 0.25864 |
PolarSurfaceArea : 46.53 |
Druglikeness : -2.8075 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.54928 |
Molecular Complexity : 0.68515 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |