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[1-(tert-Butoxycarbonyl)-6-fluoro-1H-indol-2-yl]boronic acid | C13H15NO4BF - Chemryt

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

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
10001-08-8nonenonehighC11H22N2O198.309-3.1037
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-81-2nonenonenoneC8H11N121.182-2.1005
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-86-7nonenonenoneC10H14O150.22-2.4187
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000-30-2nonenonehighC9H16O140.225-7.4662
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-45-8nonenonehighC7H9N107.155-10.018
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000284-35-4nonenonehighC16H24O4280.363-11.936
10001-13-5nonenonehighC12H22N2O210.323.9217
100010-99-9nonenonenoneC11H24O2188.31-23.185
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100-51-6highhighhighC7H8O108.14-2.2456
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-89-0nonenonelowC18H36O6B2370.1-16.157
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-62-9lownonenoneC7H7N105.14-1.1924
100-13-0nonenonelowC8H7NO2149.149-10.212
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-38-9nonenonehighC6H15NS133.2580.17671
100009-23-2nonenonehighC17H22226.362-9.7346
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100-52-7highhighhighC7H6O106.124-4.225
1000-41-5nonenonelowC10H18O154.252-9.05
100-65-2highnonenoneC6H7NO109.128-1.548
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100020-34-6nonenonenoneC13H18S2238.418-0.23079
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449