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62360 08 1 | Cheminformatics

Chemical : (2-Bromo-2-butylcyclopropyl)benzene

Casrn : 62360-08-1

MolName : (2-Bromo-2-butylcyclopropyl)benzene

MolecularFormula : C13H17Br

Smiles : CCCCC(C1)(C1c1ccccc1)Br

InChI : InChI=1S/C13H17Br/c1-2-3-9-13(14)10-12(13)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3

InChIK : LDMFYOCQEBHTQG-UHFFFAOYSA-N

CanonicalSyTyLFy : cbe9aedd0312a3dc

TotalMolweight : 253.182

Molweight : 253.182

MonoisotopicMass : 252.051361

CLogP : 5.1074

CLogS : -4.034

TotalSurfaceArea : 168.6

Druglikeness : -14.348

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : sec./tert. alkyl-bromide/iodide

Shape Index : 0.71429

Molecula Flexibility : 0.49204

Molecular Complexity : 0.62054

Fragments : 1

Non HAtoms : 14

NonCHAtoms : 1

Electronegative Atoms : 1

StereoCenters : 2

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

Symmetricatoms : 2

StereoCon : unknown chirality

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
10001-30-6nonenonenoneC17H14O4282.294-0.8408
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100-97-0highhighhighC6H12N4140.1891.5849
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-53-8nonehighhighC7H8S124.207-6.3177
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100-81-2nonenonenoneC8H11N121.182-2.1005
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
10002-97-8nonenonenoneC18H30O2278.4340.24997
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100-57-2highlowlowC6H6OHg294.703-2.3891
100-69-6nonenonenoneC7H7N105.14-4.4598
100007-62-3nonenonehighC8H13NO139.197-8.1398
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100009-23-2nonenonehighC17H22226.362-9.7346
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100017-22-9highhighhighC5H8O2100.117-8.1063
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100-86-7nonenonenoneC10H14O150.22-2.4187
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100-21-0highnonehighC8H6O4166.132-1.8442
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465