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1000068 65 4 | Cheminformatics

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
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000-91-5nonenonehighC5H14OSi118.251-35.679
100-71-0nonenonenoneC7H9N107.155-2.2725
100020-95-9highnonelowC12H17OCl212.719-11.962
1000303-67-2nonenonenoneC6H8N2O124.1432.717
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100-96-9highnonenoneC7H10N2O138.169-1.7412
10002-30-9nonenonenoneC12H9NOS215.2750.083087
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000-30-2nonenonehighC9H16O140.225-7.4662
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100020-94-8highnonelowC12H17OCl212.719-11.962
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-64-1highhighnoneC6H11NO113.159-6.4182
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-44-7highhighnoneC7H7Cl126.586-2.365
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000-78-8highlownoneC11H24N2184.326-10.254
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100-45-8nonenonehighC7H9N107.155-10.018
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-41-4highhighhighC8H10106.167-2.68
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-10-7nonehighhighC9H11NO149.192-1.8715
100033-59-8nonenonenoneC8H16N2140.2290.9406
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000-87-9nonenonenoneC7H1296.1723-2.6557
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-09-4nonenonenoneC8H8O3152.149-1.597
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-97-0highhighhighC6H12N4140.1891.5849