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1000068 23 4 | Cheminformatics

Chemical : [1-(tert-Butoxycarbonyl)-4-methoxy-1H-indol-2-yl]boronic acid

Casrn : 1000068-23-4

MolName : [1-(tert-Butoxycarbonyl)-4-methoxy-1H-indol-2-yl]boronic acid

MolecularFormula : C14H18NO5B

Smiles : CC(C)(C)OC(n(c(B(O)O)c1)c2c1c(OC)ccc2)=O

InChI : InChI=1S/C14H18BNO5/c1-14(2,3)21-13(17)16-10-6-5-7-11(20-4)9(10)8-12(16)15(18)19/h5-8,18-19H,1-4H3

InChIK : BEXQWPHMBFKSLF-UHFFFAOYSA-N

CanonicalSyTyLFy : c34893f93466b715

TotalMolweight : 291.11

Molweight : 291.11

MonoisotopicMass : 291.127804

CLogP : 3.4881

CLogS : 0.226

H Acceptors : 6

H Donors : 2

TotalSurfaceArea : 221.56

Relative PSA : 0.29838

PolarSurfaceArea : 80.92

Druglikeness : -44.603

Mutagenic : none

Tumorigenic : low

Reproductive Effective : none

Irritant : none

Nasty Functions : unwanted atom

Shape Index : 0.47619

Molecula Flexibility : 0.39293

Molecular Complexity : 0.85083

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 7

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 9

Sp3Atoms : 9

Symmetricatoms : 3

Aromatic Nitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-52-7highhighhighC7H6O106.124-4.225
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-62-9lownonenoneC7H7N105.14-1.1924
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100-83-4highnonelowC7H6O2122.123-4.1407
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
10001-08-8nonenonehighC11H22N2O198.309-3.1037
100-18-5nonenonenoneC12H18162.275-2.5088
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100018-96-0highhighnoneC20H39O2I438.428-31.232
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100-93-6highhighhighC19H18N2O2S338.43-12.848
100010-02-4nonenonenoneC14H23NO221.343-6.1109
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000339-32-1nonenonenoneC11H14NF179.2370.6275
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-29-8nonenonenoneC8H9NO3167.163-8.928
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-47-0highnonehighC7H5N103.124-6.0498
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100-48-1nonenonenoneC6H4N2104.112-6.0498
100010-99-9nonenonenoneC11H24O2188.31-23.185
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100004-94-2nonenonenoneC13H11NO2213.235-1.5864