Chemical : Potassium trifluoro(3-formylphenyl)borate(1-)
Casrn : 871231-44-6 |
MolName : Potassium trifluoro(3-formylphenyl)borate(1-) |
MolecularFormula : K.C7H5OBF3 |
Smiles : O=Cc1cccc([B-](F)(F)F)c1.[K+] |
InChI : InChI=1S/C7H5BF3O.K/c9-8(10,11)7-3-1-2-6(4-7)5-12;/h1-5H;/q-1;+1 |
InChIK : ZUJWOVZZESBYHA-UHFFFAOYSA-N |
CanonicalSyTyLFy : e88fec47ad2fc2cf |
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 : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : unwanted atom |
Shape Index : 0.58333 |
Molecula Flexibility : 0.50407 |
Molecular Complexity : 0.64169 |
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 |
|---|---|---|---|---|---|---|
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |