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653591 83 4 | Cheminformatics

Chemical : (1Z,2Z)-N~1~-(2,4-Dimethylphenyl)-N~2~-(4-methylphenyl)ethanebis(imidoyl) dichloride

Casrn : 653591-83-4

MolName : (1Z,2Z)-N~1~-(2,4-Dimethylphenyl)-N~2~-(4-methylphenyl)ethanebis(imidoyl) dichloride

MolecularFormula : C17H16N2Cl2

Smiles : Cc(cc1)ccc1/N=C(/C(/Cl)=N/c1c(C)cc(C)cc1)\Cl

InChI : InChI=1S/C17H16Cl2N2/c1-11-4-7-14(8-5-11)20-16(18)17(19)21-15-9-6-12(2)10-13(15)3/h4-10H,1-3H3

InChIK : DAFXSKDUGGPLPD-UHFFFAOYSA-N

CanonicalSyTyLFy : e0bc307382b884e6

TotalMolweight : 319.234

Molweight : 319.234

MonoisotopicMass : 318.069052

CLogP : 3.1011

CLogS : -3.554

H Acceptors : 2

TotalSurfaceArea : 246.58

Relative PSA : 0.093357

PolarSurfaceArea : 24.72

Druglikeness : -0.94213

Mutagenic : low

Tumorigenic : high

Reproductive Effective : low

Irritant : low

Nasty Functions : acyl-halogenide type

Shape Index : 0.66667

Molecula Flexibility : 0.47718

Molecular Complexity : 0.6621

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 3

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

Symmetricatoms : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-47-0highnonehighC7H5N103.124-6.0498
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100-53-8nonehighhighC7H8S124.207-6.3177
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100-71-0nonenonenoneC7H9N107.155-2.2725
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100-68-5nonenonenoneC7H8S124.207-1.735
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100033-59-8nonenonenoneC8H16N2140.2290.9406
100-57-2highlowlowC6H6OHg294.703-2.3891
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100-63-0highhighnoneC6H8N2108.144-4.3224
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-92-5nonenonenoneC11H17N163.2631.1672
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100-81-2nonenonenoneC8H11N121.182-2.1005
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100-65-2highnonenoneC6H7NO109.128-1.548
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-74-3highnonehighC6H13NO115.1753.7593
100-97-0highhighhighC6H12N4140.1891.5849
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000-57-3highnonelowC6H16SSn238.969-7.4261
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000-78-8highlownoneC11H24N2184.326-10.254
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000-36-8nonenonenoneC11H25O3P236.29-27.011