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654640 07 0 | Cheminformatics

Chemical : (2-Benzylbuta-2,3-dien-1-yl)propanedinitrile

Casrn : 654640-07-0

MolName : (2-Benzylbuta-2,3-dien-1-yl)propanedinitrile

MolecularFormula : C14H12N2

Smiles : C=C=C(CC(C#N)C#N)Cc1ccccc1

InChI : InChI=1S/C14H12N2/c1-2-12(9-14(10-15)11-16)8-13-6-4-3-5-7-13/h3-7,14H,1,8-9H2

InChIK : KKTOHYLGRNRUAD-UHFFFAOYSA-N

CanonicalSyTyLFy : bcf405058d6eb09

TotalMolweight : 208.263

Molweight : 208.263

MonoisotopicMass : 208.100048

CLogP : 2.9127

CLogS : -3.448

H Acceptors : 2

TotalSurfaceArea : 191.97

Relative PSA : 0.14127

PolarSurfaceArea : 47.58

Druglikeness : -8.114

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : 1,1-dinitrile

Shape Index : 0.625

Molecula Flexibility : 0.67446

Molecular Complexity : 0.54695

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 2

Electronegative Atoms : 2

Rotatable Bond : 4

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 3

Symmetricatoms : 4

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-29-8nonenonenoneC8H9NO3167.163-8.928
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-47-0highnonehighC7H5N103.124-6.0498
1000284-35-4nonenonehighC16H24O4280.363-11.936
100009-23-2nonenonehighC17H22226.362-9.7346
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100-39-0highhighnoneC7H7Br171.037-7.8241
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-51-6highhighhighC7H8O108.14-2.2456
100-62-9lownonenoneC7H7N105.14-1.1924
100-92-5nonenonenoneC11H17N163.2631.1672
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100011-00-5nonenonenoneC15H24O2236.354-18.044
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100017-22-9highhighhighC5H8O2100.117-8.1063
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-96-9highnonenoneC7H10N2O138.169-1.7412
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100-38-9nonenonehighC6H15NS133.2580.17671
100020-83-5nonenonelowC7H11O3B153.972-20.814
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100-46-9nonenonenoneC7H9N107.155-2.0712
100021-05-4nonenonenoneC21H28O2312.4510.95307
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197