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1211523 95 3 | Cheminformatics

Chemical : (2-Bromo-1,3-thiazol-5-yl)acetic acid

Casrn : 1211523-95-3

MolName : (2-Bromo-1,3-thiazol-5-yl)acetic acid

MolecularFormula : C5H4NO2BrS

Smiles : OC(Cc(s1)cnc1Br)=O

InChI : InChI=1S/C5H4BrNO2S/c6-5-7-2-3(10-5)1-4(8)9/h2H,1H2,(H,8,9)

InChIK : UIJHJGXXJONSSK-UHFFFAOYSA-N

CanonicalSyTyLFy : 554ba30dfd4a2a46

TotalMolweight : 222.062

Molweight : 222.062

MonoisotopicMass : 220.91461

CLogP : 1.275

CLogS : -2.14

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 124.45

Relative PSA : 0.46179

PolarSurfaceArea : 78.43

Druglikeness : -0.7263

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions :

Shape Index : 0.7

Molecula Flexibility : 0.63428

Molecular Complexity : 0.65917

Fragments : 1

Non HAtoms : 10

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 2

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 5

Sp3Atoms : 2

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100012-67-7highhighhighC12H12O5236.222-19.846
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100-22-1highhighnoneC10H16N2164.2510.40939
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100-13-0nonenonelowC8H7NO2149.149-10.212
100-62-9lownonenoneC7H7N105.14-1.1924
100-41-4highhighhighC8H10106.167-2.68
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100010-99-9nonenonenoneC11H24O2188.31-23.185
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-91-4nonenonehighC17H25NO3291.393.3475
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100007-67-8highnonelowC5H7OClF2156.559-12.702
10-00-4nonenonenoneC28H34O8498.57-4.8409
1000-87-9nonenonenoneC7H1296.1723-2.6557
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712