Chemical : (2,2-Difluoro-2H-1,3-benzodioxol-5-yl)boronic acid
Casrn : 190903-71-0 |
MolName : (2,2-Difluoro-2H-1,3-benzodioxol-5-yl)boronic acid |
MolecularFormula : C7H5O4BF2 |
Smiles : OB(c(cc1)cc(O2)c1OC2(F)F)O |
InChI : InChI=1S/C7H5BF2O4/c9-7(10)13-5-2-1-4(8(11)12)3-6(5)14-7/h1-3,11-12H |
InChIK : OTTIPUIRDXSIBG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4548289489f9ac0e |
TotalMolweight : 201.92 |
Molweight : 201.92 |
MonoisotopicMass : 202.024896 |
CLogP : 3.1568 |
CLogS : 0.293 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 130.17 |
Relative PSA : 0.35492 |
PolarSurfaceArea : 58.92 |
Druglikeness : -16.961 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.57143 |
Molecula Flexibility : 0.22135 |
Molecular Complexity : 0.68745 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |