Chemical : Potassium trifluoro[3-(methoxycarbonyl)-5-nitrophenyl]borate(1-)
Casrn : 850623-56-2 |
MolName : Potassium trifluoro[3-(methoxycarbonyl)-5-nitrophenyl]borate(1-) |
MolecularFormula : K.C8H6NO4BF3 |
Smiles : COC(c1cc([B-](F)(F)F)cc([N+]([O-])=O)c1)=O.[K+] |
InChI : InChI=1S/C8H6BF3NO4.K/c1-17-8(14)5-2-6(9(10,11)12)4-7(3-5)13(15)16;/h2-4H,1H3;/q-1;+1 |
InChIK : JIKFIMLHTHLRJE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 61ebdd95511ffdf |
TotalMolweight : 287.042 |
Molweight : 247.944 |
MonoisotopicMass : 248.034198 |
CLogP : 0.3744 |
CLogS : -2.036 |
H Acceptors : 5 |
TotalSurfaceArea : 169.53 |
Relative PSA : 0.31534 |
PolarSurfaceArea : 72.12 |
Druglikeness : -19.911 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; unwanted atom |
Shape Index : 0.47059 |
Molecula Flexibility : 0.5032 |
Molecular Complexity : 0.76987 |
Fragments : 2 |
Non HAtoms : 17 |
NonCHAtoms : 9 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
2 Click to Load Molecule - Potassium trifluoro[3-(methoxycarbonyl)-5-nitrophenyl]borate(1-)
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