Chemical : (2-Ethoxy-5-fluorophenyl)boronic acid
Casrn : 864301-27-9 |
MolName : (2-Ethoxy-5-fluorophenyl)boronic acid |
MolecularFormula : C8H10O3BF |
Smiles : CCOc(cc1)c(B(O)O)cc1F |
InChI : InChI=1S/C8H10BFO3/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5,11-12H,2H2,1H3 |
InChIK : LOVFKIWGXGWXLN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 90760e7e62420d7 |
TotalMolweight : 183.973 |
Molweight : 183.973 |
MonoisotopicMass : 184.070703 |
CLogP : 1.8201 |
CLogS : 0.473 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 142.93 |
Relative PSA : 0.25327 |
PolarSurfaceArea : 49.69 |
Druglikeness : -16.123 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.61538 |
Molecula Flexibility : 0.30098 |
Molecular Complexity : 0.68239 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |