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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
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-22-1highhighnoneC10H16N2164.2510.40939
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100-40-3nonenonehighC8H12108.183-9.1684
100-53-8nonehighhighC7H8S124.207-6.3177
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000-83-5lowhighhighC2H6N2OS106.149-2.264
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100009-23-2nonenonehighC17H22226.362-9.7346
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000-63-1nonenonehighC8H18O130.23-19.78
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-39-0highhighnoneC7H7Br171.037-7.8241
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100012-67-7highhighhighC12H12O5236.222-19.846
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100-57-2highlowlowC6H6OHg294.703-2.3891
1000-69-7highnonelowC7H18SSn252.996-9.6969
100-99-2nonenonelowC12H27Al198.328-22.009
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
017257-81-7nonenonenoneC6H10O2114.1430.9106
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100-38-9nonenonehighC6H15NS133.2580.17671
100-82-3nonenonenoneC7H8NF125.146-3.4112
100011-00-5nonenonenoneC15H24O2236.354-18.044
100017-22-9highhighhighC5H8O2100.117-8.1063
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000304-40-4nonenonenoneC11H17NO179.2622.2651
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100-28-7highlowlowC7H4N2O3164.12-21.552
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651