Chemical : (2-Chloro-5-fluoropyridin-3-yl)boronic acid
Casrn : 913373-43-0 |
MolName : (2-Chloro-5-fluoropyridin-3-yl)boronic acid |
MolecularFormula : C5H4NO2BClF |
Smiles : OB(c1cc(F)cnc1Cl)O |
InChI : InChI=1S/C5H4BClFNO2/c7-5-4(6(10)11)1-3(8)2-9-5/h1-2,10-11H |
InChIK : DRMCJBKKTDFORC-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5668366741bbb4b |
TotalMolweight : 175.354 |
Molweight : 175.354 |
MonoisotopicMass : 175.000764 |
CLogP : 1.1863 |
CLogS : 1.087 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 121.09 |
Relative PSA : 0.30696 |
PolarSurfaceArea : 53.35 |
Druglikeness : -14.05 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.54545 |
Molecula Flexibility : 0.32466 |
Molecular Complexity : 0.73271 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 6 |
Electronegative Atoms : 5 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |