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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
100-38-9nonenonehighC6H15NS133.2580.17671
100033-59-8nonenonenoneC8H16N2140.2290.9406
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-73-2highnonenoneC6H8O2112.128-6.3422
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-87-8nonenonenoneC7H8O3S172.204-10.732
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100004-54-4nonehighnoneC4H8Te183.708-3.9699
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-50-5nonenonehighC7H10O110.155-9.6048
100033-28-1lownonehighC6H9N7179.186-2.3035
10000-51-8nonenonenoneC14H15NO3245.2770.10503
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100-22-1highhighnoneC10H16N2164.2510.40939
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100020-94-8highnonelowC12H17OCl212.719-11.962
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-39-0highhighnoneC7H7Br171.037-7.8241
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-71-0nonenonenoneC7H9N107.155-2.2725
100005-12-7nonenonelowC11H10NCl191.662.2675
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100-97-0highhighhighC6H12N4140.1891.5849
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100-28-7highlowlowC7H4N2O3164.12-21.552
100009-23-2nonenonehighC17H22226.362-9.7346
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-57-2highlowlowC6H6OHg294.703-2.3891
100010-21-7nonenonenoneC14H21NO219.327-4.2999
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100-06-1nonenonenoneC9H10O2150.176-1.6836
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
10002-37-6nonenonenoneC9H16N2O168.239-3.8085