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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
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
10-00-4nonenonenoneC28H34O8498.57-4.8409
100-40-3nonenonehighC8H12108.183-9.1684
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100-28-7highlowlowC7H4N2O3164.12-21.552
1000000-13-4highhighhighC21H28O12472.441-0.17986
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100-73-2highnonenoneC6H8O2112.128-6.3422
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100-69-6nonenonenoneC7H7N105.14-4.4598
100-57-2highlowlowC6H6OHg294.703-2.3891
100-62-9lownonenoneC7H7N105.14-1.1924
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100-44-7highhighnoneC7H7Cl126.586-2.365
100-39-0highhighnoneC7H7Br171.037-7.8241
100-49-2nonenonenoneC7H14O114.187-9.3679
100-21-0highnonehighC8H6O4166.132-1.8442
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000-30-2nonenonehighC9H16O140.225-7.4662
100011-00-5nonenonenoneC15H24O2236.354-18.044
100020-95-9highnonelowC12H17OCl212.719-11.962
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-27-6lownonenoneC8H9NO3167.163-9.2735
100-38-9nonenonehighC6H15NS133.2580.17671
100018-96-0highhighnoneC20H39O2I438.428-31.232
1000-78-8highlownoneC11H24N2184.326-10.254
100-18-5nonenonenoneC12H18162.275-2.5088
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-53-8nonehighhighC7H8S124.207-6.3177
100005-68-3nonenonenoneC13H12O4232.234-4.9451
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
10002-97-8nonenonenoneC18H30O2278.4340.24997
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-52-7highhighhighC7H6O106.124-4.225
100020-83-5nonenonelowC7H11O3B153.972-20.814
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100007-62-3nonenonehighC8H13NO139.197-8.1398