Chemical : Potassium [2-(benzyloxy)phenyl](trifluoro)borate(1-)
Casrn : 850623-44-8 |
MolName : Potassium [2-(benzyloxy)phenyl](trifluoro)borate(1-) |
MolecularFormula : K.C13H11OBF3 |
Smiles : F[B-](c(cccc1)c1OCc1ccccc1)(F)F.[K+] |
InChI : InChI=1S/C13H11BF3O.K/c15-14(16,17)12-8-4-5-9-13(12)18-10-11-6-2-1-3-7-11;/h1-9H,10H2;/q-1;+1 |
InChIK : DWILRRAFYGUCNV-UHFFFAOYSA-N |
CanonicalSyTyLFy : f83814b448523f18 |
TotalMolweight : 290.132 |
Molweight : 251.034 |
MonoisotopicMass : 251.085504 |
CLogP : 2.7311 |
CLogS : -2.776 |
H Acceptors : 1 |
TotalSurfaceArea : 189.37 |
Relative PSA : 0.052807 |
PolarSurfaceArea : 9.23 |
Druglikeness : -13.355 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.55556 |
Molecula Flexibility : 0.41052 |
Molecular Complexity : 0.67534 |
Fragments : 2 |
Non HAtoms : 18 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |