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653591 80 1 | Cheminformatics

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

Casrn : 653591-80-1

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

MolecularFormula : C16H14N2OCl2

Smiles : Cc(cc1)ccc1/N=C(/C(/Cl)=N/c(cc1)ccc1OC)\Cl

InChI : InChI=1S/C16H14Cl2N2O/c1-11-3-5-12(6-4-11)19-15(17)16(18)20-13-7-9-14(21-2)10-8-13/h3-10H,1-2H3

InChIK : DPTBVQRFPZYABE-UHFFFAOYSA-N

CanonicalSyTyLFy : 5c0f3724ca30492

TotalMolweight : 321.206

Molweight : 321.206

MonoisotopicMass : 320.048317

CLogP : 2.3433

CLogS : -2.884

H Acceptors : 3

TotalSurfaceArea : 244.32

Relative PSA : 0.13515

PolarSurfaceArea : 33.95

Druglikeness : -0.79649

Mutagenic : low

Tumorigenic : low

Reproductive Effective : low

Irritant : low

Nasty Functions : acyl-halogenide type

Shape Index : 0.71429

Molecula Flexibility : 0.51377

Molecular Complexity : 0.61292

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 3

Symmetricatoms : 4

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100017-22-9highhighhighC5H8O2100.117-8.1063
1000-91-5nonenonehighC5H14OSi118.251-35.679
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100-09-4nonenonenoneC8H8O3152.149-1.597
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-64-1highhighnoneC6H11NO113.159-6.4182
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-40-3nonenonehighC8H12108.183-9.1684
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100-06-1nonenonenoneC9H10O2150.176-1.6836
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-75-4highhighhighC5H10N2O114.147-0.86877
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100-76-5nonenonehighC7H13N111.1873.5517
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000-41-5nonenonelowC10H18O154.252-9.05
100-86-7nonenonenoneC10H14O150.22-2.4187
100-74-3highnonehighC6H13NO115.1753.7593
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100-45-8nonenonehighC7H9N107.155-10.018
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100-92-5nonenonenoneC11H17N163.2631.1672
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100-73-2highnonenoneC6H8O2112.128-6.3422
100-39-0highhighnoneC7H7Br171.037-7.8241
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-87-8nonenonenoneC7H8O3S172.204-10.732
100-11-8lowhighnoneC7H6NO2Br216.034-13.162