Chemical : (2-Bromo-3-ethoxy-6-fluorophenyl)boronic acid
Casrn : 849052-19-3 |
MolName : (2-Bromo-3-ethoxy-6-fluorophenyl)boronic acid |
MolecularFormula : C8H9O3BBrF |
Smiles : CCOc(ccc(F)c1B(O)O)c1Br |
InChI : InChI=1S/C8H9BBrFO3/c1-2-14-6-4-3-5(11)7(8(6)10)9(12)13/h3-4,12-13H,2H2,1H3 |
InChIK : XMTOUDRCWLYEHL-UHFFFAOYSA-N |
CanonicalSyTyLFy : ed7ed32679a5d50 |
TotalMolweight : 262.869 |
Molweight : 262.869 |
MonoisotopicMass : 261.981214 |
CLogP : 2.5453 |
CLogS : -0.361 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 161.56 |
Relative PSA : 0.22407 |
PolarSurfaceArea : 49.69 |
Druglikeness : -17.913 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.57143 |
Molecula Flexibility : 0.34916 |
Molecular Complexity : 0.69646 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
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 |
|---|---|---|---|---|---|---|
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |