Chemical : [1-(tert-Butoxycarbonyl)-7-fluoro-1H-indol-2-yl]boronic acid
Casrn : 1000068-65-4 |
MolName : [1-(tert-Butoxycarbonyl)-7-fluoro-1H-indol-2-yl]boronic acid |
MolecularFormula : C13H15NO4BF |
Smiles : CC(C)(C)OC(n(c(B(O)O)cc1ccc2)c1c2F)=O |
InChI : InChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10(14(18)19)7-8-5-4-6-9(15)11(8)16/h4-7,18-19H,1-3H3 |
InChIK : AHFAZIPJGLAFSE-UHFFFAOYSA-N |
CanonicalSyTyLFy : bfa507fc655c8eaa |
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 : 0.86187 |
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 |
---|---|---|---|---|---|---|
1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |