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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
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000018-39-2highhighlowC13H20N2O2S268.381.9315
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-19-6nonenonenoneC8H7NO3165.148-7.0365
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100-51-6highhighhighC7H8O108.14-2.2456
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100-22-1highhighnoneC10H16N2164.2510.40939
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-97-0highhighhighC6H12N4140.1891.5849
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100017-22-9highhighhighC5H8O2100.117-8.1063
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100-54-9nonenonenoneC6H4N2104.112-6.0498
100-92-5nonenonenoneC11H17N163.2631.1672
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000-86-8nonenonenoneC7H1296.1723-10.397
100-74-3highnonehighC6H13NO115.1753.7593
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-61-8highnonenoneC7H9N107.155-0.23765
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-39-0highhighnoneC7H7Br171.037-7.8241
100009-23-2nonenonehighC17H22226.362-9.7346
100007-62-3nonenonehighC8H13NO139.197-8.1398
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100020-95-9highnonelowC12H17OCl212.719-11.962
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333