Chemical : (2,2-Difluoro-2H-1,3-benzodioxol-4-yl)boronic acid
Casrn : 126120-87-4 |
MolName : (2,2-Difluoro-2H-1,3-benzodioxol-4-yl)boronic acid |
MolecularFormula : C7H5O4BF2 |
Smiles : OB(c1cccc(O2)c1OC2(F)F)O |
InChI : InChI=1S/C7H5BF2O4/c9-7(10)13-5-3-1-2-4(8(11)12)6(5)14-7/h1-3,11-12H |
InChIK : GCIIKWAIWSFGLA-UHFFFAOYSA-N |
CanonicalSyTyLFy : d1a21801a360a1ef |
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 : 0.5 |
Molecula Flexibility : 0.22207 |
Molecular Complexity : 0.73369 |
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 |
|---|---|---|---|---|---|---|
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |