Chemical : [1-(tert-Butoxycarbonyl)-6-fluoro-1H-indol-2-yl]boronic acid
Casrn : 1000068-26-7 |
MolName : [1-(tert-Butoxycarbonyl)-6-fluoro-1H-indol-2-yl]boronic acid |
MolecularFormula : C13H15NO4BF |
Smiles : CC(C)(C)OC(n(c(B(O)O)c1)c2c1ccc(F)c2)=O |
InChI : InChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10-7-9(15)5-4-8(10)6-11(16)14(18)19/h4-7,18-19H,1-3H3 |
InChIK : GARRUKBUEWVRCV-UHFFFAOYSA-N |
CanonicalSyTyLFy : d23b3a5f2e294f5 |
TotalMolweight : 279.074 |
Molweight : 279.074 |
MonoisotopicMass : 279.107817 |
CLogP : 3.6589 |
CLogS : -0.07 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 205.65 |
Relative PSA : 0.27284 |
PolarSurfaceArea : 71.69 |
Druglikeness : -46.077 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.45 |
Molecula Flexibility : 0.40815 |
Molecular Complexity : 0.84284 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |