Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

653591 81 2 | Cheminformatics

Chemical : (1Z)-N~1~-[1-(Naphthalen-1-yl)cyclohexa-2,4-dien-1-yl]ethanebis(imidoyl) dichloride

Casrn : 653591-81-2

MolName : (1Z)-N~1~-[1-(Naphthalen-1-yl)cyclohexa-2,4-dien-1-yl]ethanebis(imidoyl) dichloride

MolecularFormula : C18H14N2Cl2

Smiles : N=C(/C(/Cl)=N/C1(C=CC=CC1)c1cccc2ccccc12)Cl

InChI : InChI=1S/C18H14Cl2N2/c19-16(21)17(20)22-18(11-4-1-5-12-18)15-10-6-8-13-7-2-3-9-14(13)15/h1-11,21H,12H2/t18-/m1/s1

InChIK : RVZSCQJUNLOGCC-GOSISDBHSA-N

CanonicalSyTyLFy : 21ef3499954bcdc7

TotalMolweight : 329.229

Molweight : 329.229

MonoisotopicMass : 328.053402

CLogP : 2.6992

CLogS : -3.176

H Acceptors : 2

H Donors : 1

TotalSurfaceArea : 245.65

Relative PSA : 0.11036

PolarSurfaceArea : 36.21

Druglikeness : -0.48572

Mutagenic : low

Tumorigenic : high

Reproductive Effective : low

Irritant : low

Nasty Functions : acyl-halogenide type

Shape Index : 0.45455

Molecula Flexibility : 0.44951

Molecular Complexity : 0.79328

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 4

Electronegative Atoms : 4

StereoCenters : 1

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 10

Sp3Atoms : 2

StereoCon : racemate

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100007-62-3nonenonehighC8H13NO139.197-8.1398
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000-91-5nonenonehighC5H14OSi118.251-35.679
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-41-4highhighhighC8H10106.167-2.68
100-68-5nonenonenoneC7H8S124.207-1.735
017257-81-7nonenonenoneC6H10O2114.1430.9106
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100-81-2nonenonenoneC8H11N121.182-2.1005
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000-50-6nonenonehighC6H15ClSi150.724-84.768
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100-62-9lownonenoneC7H7N105.14-1.1924
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000339-33-2nonenonenoneC10H11NClF199.6550.76
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-91-4nonenonehighC17H25NO3291.393.3475
100-27-6lownonenoneC8H9NO3167.163-9.2735
100-52-7highhighhighC7H6O106.124-4.225
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100-07-2highhighlowC8H7O2Cl170.595-10.49
100-57-2highlowlowC6H6OHg294.703-2.3891
100020-94-8highnonelowC12H17OCl212.719-11.962
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-45-8nonenonehighC7H9N107.155-10.018
100-47-0highnonehighC7H5N103.124-6.0498
100-97-0highhighhighC6H12N4140.1891.5849
1000000-13-4highhighhighC21H28O12472.441-0.17986
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-61-8highnonenoneC7H9N107.155-0.23765
1000304-40-4nonenonenoneC11H17NO179.2622.2651
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-89-0nonenonelowC18H36O6B2370.1-16.157