Chemical : Potassium trifluoro(2-methyl-3,5-dinitrophenyl)borate(1-)
Casrn : 850623-72-2 |
MolName : Potassium trifluoro(2-methyl-3,5-dinitrophenyl)borate(1-) |
MolecularFormula : K.C7H5N2O4BF3 |
Smiles : Cc(c([N+]([O-])=O)c1)c([B-](F)(F)F)cc1[N+]([O-])=O.[K+] |
InChI : InChI=1S/C7H5BF3N2O4.K/c1-4-6(8(9,10)11)2-5(12(14)15)3-7(4)13(16)17;/h2-3H,1H3;/q-1;+1 |
InChIK : WATHPRZGMORMCV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 22b5764106c58b59 |
TotalMolweight : 288.03 |
Molweight : 248.932 |
MonoisotopicMass : 249.029447 |
CLogP : -0.1163 |
CLogS : -2.699 |
H Acceptors : 6 |
TotalSurfaceArea : 165.45 |
Relative PSA : 0.36772 |
PolarSurfaceArea : 91.64 |
Druglikeness : -18.626 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : aromatic nitro; unwanted atom |
Shape Index : 0.41176 |
Molecula Flexibility : 0.53727 |
Molecular Complexity : 0.77245 |
Fragments : 2 |
Non HAtoms : 17 |
NonCHAtoms : 10 |
Electronegative Atoms : 9 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |