Chemical : (2-Methyl-1,3-benzoxazol-6-yl)boronic acid
Casrn : 866332-15-2 |
MolName : (2-Methyl-1,3-benzoxazol-6-yl)boronic acid |
MolecularFormula : C8H8NO3B |
Smiles : Cc1nc(ccc(B(O)O)c2)c2o1 |
InChI : InChI=1S/C8H8BNO3/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4,11-12H,1H3 |
InChIK : MFPJERIVTFQLEG-UHFFFAOYSA-N |
CanonicalSyTyLFy : f8447a03598b266a |
TotalMolweight : 176.967 |
Molweight : 176.967 |
MonoisotopicMass : 177.059724 |
CLogP : 1.6282 |
CLogS : 0.632 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 135.87 |
Relative PSA : 0.37742 |
PolarSurfaceArea : 66.49 |
Druglikeness : -12.427 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.61538 |
Molecula Flexibility : 0.23352 |
Molecular Complexity : 0.69754 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 3 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |