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1000068 24 5 | Cheminformatics

Chemical : [1-(tert-Butoxycarbonyl)-7-chloro-1H-indol-2-yl]boronic acid

Casrn : 1000068-24-5

MolName : [1-(tert-Butoxycarbonyl)-7-chloro-1H-indol-2-yl]boronic acid

MolecularFormula : C13H15NO4BCl

Smiles : CC(C)(C)OC(n(c(B(O)O)cc1ccc2)c1c2Cl)=O

InChI : InChI=1S/C13H15BClNO4/c1-13(2,3)20-12(17)16-10(14(18)19)7-8-5-4-6-9(15)11(8)16/h4-7,18-19H,1-3H3

InChIK : NXWDAFDCKRNQKL-UHFFFAOYSA-N

CanonicalSyTyLFy : 3b1b1b417b116f1

TotalMolweight : 295.529

Molweight : 295.529

MonoisotopicMass : 295.078266

CLogP : 4.1641

CLogS : -0.492

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 214.72

Relative PSA : 0.26132

PolarSurfaceArea : 71.69

Druglikeness : -44.638

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions : unwanted atom

Shape Index : 0.45

Molecula Flexibility : 0.40815

Molecular Complexity : 0.86187

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 7

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 9

Sp3Atoms : 7

Symmetricatoms : 3

Aromatic Nitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-06-1nonenonenoneC9H10O2150.176-1.6836
100020-34-6nonenonenoneC13H18S2238.418-0.23079
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-38-9nonenonehighC6H15NS133.2580.17671
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100033-28-1lownonehighC6H9N7179.186-2.3035
100004-54-4nonehighnoneC4H8Te183.708-3.9699
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-44-7highhighnoneC7H7Cl126.586-2.365
100-96-9highnonenoneC7H10N2O138.169-1.7412
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-02-7nonenonenoneC6H5NO3139.11-7.5665
10001-13-5nonenonehighC12H22N2O210.323.9217
100-28-7highlowlowC7H4N2O3164.12-21.552
1000-91-5nonenonehighC5H14OSi118.251-35.679
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100017-22-9highhighhighC5H8O2100.117-8.1063
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100-82-3nonenonenoneC7H8NF125.146-3.4112
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100-53-8nonehighhighC7H8S124.207-6.3177
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100-51-6highhighhighC7H8O108.14-2.2456
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-97-0highhighhighC6H12N4140.1891.5849
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100-66-3highnonehighC7H8O108.14-2.0846
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-75-4highhighhighC5H10N2O114.147-0.86877
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568