Chemical : Potassium (3-carboxy-5-nitrophenyl)(trifluoro)borate(1-)
Casrn : 850623-76-6 |
MolName : Potassium (3-carboxy-5-nitrophenyl)(trifluoro)borate(1-) |
MolecularFormula : K.C7H4NO4BF3 |
Smiles : [O-][N+](c1cc(C(O)=O)cc([B-](F)(F)F)c1)=O.[K+] |
InChI : InChI=1S/C7H4BF3NO4.K/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16;/h1-3H,(H,13,14);/q-1;+1 |
InChIK : SIWVLQBUGXHWPJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2029c2b11a68af0a |
TotalMolweight : 273.015 |
Molweight : 233.917 |
MonoisotopicMass : 234.018548 |
CLogP : -0.0535 |
CLogS : -1.908 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 153.62 |
Relative PSA : 0.36818 |
PolarSurfaceArea : 83.12 |
Druglikeness : -17.876 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; unwanted atom |
Shape Index : 0.4375 |
Molecula Flexibility : 0.51732 |
Molecular Complexity : 0.75619 |
Fragments : 2 |
Non HAtoms : 16 |
NonCHAtoms : 9 |
Electronegative Atoms : 8 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |