Chemical : Potassium [1-(tert-butoxycarbonyl)-1H-indol-5-yl](trifluoro)borate(1-)
Casrn : 1050440-92-0 |
MolName : Potassium [1-(tert-butoxycarbonyl)-1H-indol-5-yl](trifluoro)borate(1-) |
MolecularFormula : K.C13H14NO2BF3 |
Smiles : CC(C)(C)OC(n(cc1)c2c1cc([B-](F)(F)F)cc2)=O.[K+] |
InChI : InChI=1S/C13H14BF3NO2.K/c1-13(2,3)20-12(19)18-7-6-9-8-10(14(15,16)17)4-5-11(9)18;/h4-8H,1-3H3;/q-1;+1 |
InChIK : WQXAJDXDSOGMRW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 64a310d478233b5a |
TotalMolweight : 323.162 |
Molweight : 284.064 |
MonoisotopicMass : 284.106968 |
CLogP : 3.0163 |
CLogS : -3.181 |
H Acceptors : 3 |
TotalSurfaceArea : 204.59 |
Relative PSA : 0.14619 |
PolarSurfaceArea : 31.23 |
Druglikeness : -44.996 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.55 |
Molecula Flexibility : 0.43173 |
Molecular Complexity : 0.79438 |
Fragments : 2 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
2 Click to Load Molecule - Potassium [1-(tert-butoxycarbonyl)-1H-indol-5-yl](trifluoro)borate(1-)
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