Chemical : (2-Bromo-5-fluoropyridin-4-yl)boronic acid
Casrn : 1072951-43-9 |
MolName : (2-Bromo-5-fluoropyridin-4-yl)boronic acid |
MolecularFormula : C5H4NO2BBrF |
Smiles : OB(c1cc(Br)ncc1F)O |
InChI : InChI=1S/C5H4BBrFNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2,10-11H |
InChIK : AXQCYFLMAUPOLN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8d63d9cab810e76a |
TotalMolweight : 219.805 |
Molweight : 219.805 |
MonoisotopicMass : 218.950248 |
CLogP : 1.3055 |
CLogS : 0.989 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 124.3 |
Relative PSA : 0.29903 |
PolarSurfaceArea : 53.35 |
Druglikeness : -16.017 |
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 |
|---|---|---|---|---|---|---|
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |