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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
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100-68-5nonenonenoneC7H8S124.207-1.735
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000000-13-4highhighhighC21H28O12472.441-0.17986
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-55-0nonenonenoneC6H7NO109.128-1.9045
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-50-5nonenonehighC7H10O110.155-9.6048
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100010-99-9nonenonenoneC11H24O2188.31-23.185
100-86-7nonenonenoneC10H14O150.22-2.4187
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-21-0highnonehighC8H6O4166.132-1.8442
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100009-23-2nonenonehighC17H22226.362-9.7346
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100-81-2nonenonenoneC8H11N121.182-2.1005
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-69-6nonenonenoneC7H7N105.14-4.4598
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-75-4highhighhighC5H10N2O114.147-0.86877
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
10-00-4nonenonenoneC28H34O8498.57-4.8409
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
100-28-7highlowlowC7H4N2O3164.12-21.552
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-73-2highnonenoneC6H8O2112.128-6.3422
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100-79-8nonelownoneC6H12O3132.158-9.8672
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-52-7highhighhighC7H6O106.124-4.225
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100012-67-7highhighhighC12H12O5236.222-19.846
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100-89-0nonenonelowC18H36O6B2370.1-16.157
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100005-79-6nonenonenoneC12H9NS199.276-2.6106
1000-00-6nonenonehighC10H26OSi2218.487-62.76