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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
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100010-99-9nonenonenoneC11H24O2188.31-23.185
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100011-00-5nonenonenoneC15H24O2236.354-18.044
100-65-2highnonenoneC6H7NO109.128-1.548
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000-69-7highnonelowC7H18SSn252.996-9.6969
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100-81-2nonenonenoneC8H11N121.182-2.1005
100-18-5nonenonenoneC12H18162.275-2.5088
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-27-6lownonenoneC8H9NO3167.163-9.2735
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000-36-8nonenonenoneC11H25O3P236.29-27.011
10-00-4nonenonenoneC28H34O8498.57-4.8409
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000-57-3highnonelowC6H16SSn238.969-7.4261
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000-86-8nonenonenoneC7H1296.1723-10.397
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100005-12-7nonenonelowC11H10NCl191.662.2675
1000-00-6nonenonehighC10H26OSi2218.487-62.76
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100-66-3highnonehighC7H8O108.14-2.0846
100-50-5nonenonehighC7H10O110.155-9.6048
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142