Chemical : (2-Oxoethyl)boronic acid
Casrn : 1226814-82-9 |
MolName : (2-Oxoethyl)boronic acid |
MolecularFormula : C2H5O3B |
Smiles : OB(CC=O)O |
InChI : InChI=1S/C2H5BO3/c4-2-1-3(5)6/h2,5-6H,1H2 |
InChIK : CFNZGMZILKZYIO-UHFFFAOYSA-N |
CanonicalSyTyLFy : f47c16f9e3e370f0 |
TotalMolweight : 87.8697 |
Molweight : 87.8697 |
MonoisotopicMass : 88.033175 |
CLogP : -0.1907 |
CLogS : -0.179 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 74.1 |
Relative PSA : 0.52955 |
PolarSurfaceArea : 57.53 |
Druglikeness : -15.175 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.83333 |
Molecula Flexibility : 0.72223 |
Molecular Complexity : 0.69315 |
Fragments : 1 |
Non HAtoms : 6 |
NonCHAtoms : 4 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Sp3Atoms : 3 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |