Chemical : (2-Bromo-6-fluoro-3-propoxyphenyl)boronic acid
Casrn : 849052-20-6 |
MolName : (2-Bromo-6-fluoro-3-propoxyphenyl)boronic acid |
MolecularFormula : C9H11O3BBrF |
Smiles : CCCOc(ccc(F)c1B(O)O)c1Br |
InChI : InChI=1S/C9H11BBrFO3/c1-2-5-15-7-4-3-6(12)8(9(7)11)10(13)14/h3-4,13-14H,2,5H2,1H3 |
InChIK : AIRJDYNENADRSB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 712e4de7663ce3b9 |
TotalMolweight : 276.896 |
Molweight : 276.896 |
MonoisotopicMass : 275.996864 |
CLogP : 2.9997 |
CLogS : -0.631 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 175.32 |
Relative PSA : 0.20648 |
PolarSurfaceArea : 49.69 |
Druglikeness : -16.714 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.6 |
Molecula Flexibility : 0.38941 |
Molecular Complexity : 0.70389 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |