Chemical : Potassium (3-Nitrophenyl)trifluoroborate
Casrn : 192863-40-4 |
MolName : Potassium (3-Nitrophenyl)trifluoroborate |
MolecularFormula : K.C6H4NO2BF3 |
Smiles : [O-][N+](c1cccc([B-](F)(F)F)c1)=O.[K+] |
InChI : InChI=1S/C6H4BF3NO2.K/c8-7(9,10)5-2-1-3-6(4-5)11(12)13;/h1-4H;/q-1;+1 |
InChIK : ZKZMSCLFLMORNI-UHFFFAOYSA-N |
CanonicalSyTyLFy : ff9148f5a46e8a93 |
TotalMolweight : 229.006 |
Molweight : 189.908 |
MonoisotopicMass : 190.028718 |
CLogP : 0.4614 |
CLogS : -1.895 |
H Acceptors : 3 |
TotalSurfaceArea : 129.52 |
Relative PSA : 0.23487 |
PolarSurfaceArea : 45.82 |
Druglikeness : -18.67 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; unwanted atom |
Shape Index : 0.53846 |
Molecula Flexibility : 0.51146 |
Molecular Complexity : 0.68786 |
Fragments : 2 |
Non HAtoms : 13 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |