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100009 23 2 | Cheminformatics

Chemical : {[2-(But-3-en-1-yl)cyclohexylidene]methyl}benzene

Casrn : 100009-23-2

MolName : {[2-(But-3-en-1-yl)cyclohexylidene]methyl}benzene

MolecularFormula : C17H22

Smiles : C=CCCC(CCCC1)C1=Cc1ccccc1

InChI : InChI=1S/C17H22/c1-2-3-11-16-12-7-8-13-17(16)14-15-9-5-4-6-10-15/h2,4-6,9-10,14,16H,1,3,7-8,11-13H2/t16-/m0/s1

InChIK : DDXJSRTURPHPMA-INIZCTEOSA-N

CanonicalSyTyLFy : 7fd37085aa3297df

TotalMolweight : 226.362

Molweight : 226.362

MonoisotopicMass : 226.17215

CLogP : 5.2462

CLogS : -4.453

TotalSurfaceArea : 204.07

Druglikeness : -9.7346

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : high

Nasty Functions :

Shape Index : 0.64706

Molecula Flexibility : 0.42881

Molecular Complexity : 0.60279

Fragments : 1

Non HAtoms : 17

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

Symmetricatoms : 2

StereoCon : racemate

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
10001-13-5nonenonehighC12H22N2O210.323.9217
1000339-32-1nonenonenoneC11H14NF179.2370.6275
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-47-0highnonehighC7H5N103.124-6.0498
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-86-7nonenonenoneC10H14O150.22-2.4187
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100-46-9nonenonenoneC7H9N107.155-2.0712
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-81-2nonenonenoneC8H11N121.182-2.1005
100-22-1highhighnoneC10H16N2164.2510.40939
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-45-8nonenonehighC7H9N107.155-10.018
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000-91-5nonenonehighC5H14OSi118.251-35.679
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100-44-7highhighnoneC7H7Cl126.586-2.365
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000284-35-4nonenonehighC16H24O4280.363-11.936
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100020-95-9highnonelowC12H17OCl212.719-11.962
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100-76-5nonenonehighC7H13N111.1873.5517
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083