Chemical : Potassium trifluoro(2-formylphenyl)borate(1-)
Casrn : 192863-39-1 |
MolName : Potassium trifluoro(2-formylphenyl)borate(1-) |
MolecularFormula : K.C7H5OBF3 |
Smiles : O=Cc1c([B-](F)(F)F)cccc1.[K+] |
InChI : InChI=1S/C7H5BF3O.K/c9-8(10,11)7-4-2-1-3-6(7)5-12;/h1-5H;/q-1;+1 |
InChIK : LKOXEDSLHPSNSX-UHFFFAOYSA-N |
CanonicalSyTyLFy : b389dc05c2bbb425 |
TotalMolweight : 212.019 |
Molweight : 172.921 |
MonoisotopicMass : 173.038554 |
CLogP : 1.3163 |
CLogS : -1.759 |
H Acceptors : 1 |
TotalSurfaceArea : 125.39 |
Relative PSA : 0.104 |
PolarSurfaceArea : 17.07 |
Druglikeness : -15.155 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : unwanted atom |
Shape Index : 0.5 |
Molecula Flexibility : 0.49886 |
Molecular Complexity : 0.67959 |
Fragments : 2 |
Non HAtoms : 12 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |