Chemical : (2,6-Dibromopyridin-3-yl)boronic acid
Casrn : 1256355-52-8 |
MolName : (2,6-Dibromopyridin-3-yl)boronic acid |
MolecularFormula : C5H4NO2BBr2 |
Smiles : OB(c(c(Br)n1)ccc1Br)O |
InChI : InChI=1S/C5H4BBr2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2,10-11H |
InChIK : PTTWODKSMWAAHP-UHFFFAOYSA-N |
CanonicalSyTyLFy : bedf6c35ca756735 |
TotalMolweight : 280.711 |
Molweight : 280.711 |
MonoisotopicMass : 278.870181 |
CLogP : 2.0273 |
CLogS : 0.706 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 136.58 |
Relative PSA : 0.27215 |
PolarSurfaceArea : 53.35 |
Druglikeness : -14.677 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.63636 |
Molecula Flexibility : 0.32466 |
Molecular Complexity : 0.7167 |
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 |
|---|---|---|---|---|---|---|
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |