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10000 42 7 | Cheminformatics

Chemical : Phenol, 4-[[2,5-dimethoxy-4-(phenylazo)phenyl]azo]-

Casrn : 10000-42-7

MolName : Phenol, 4-[[2,5-dimethoxy-4-(phenylazo)phenyl]azo]-

MolecularFormula : C20H18N4O3

Smiles : COc(c(N=Nc1ccccc1)c1)cc(N=Nc(cc2)ccc2O)c1OC

InChI : InChI=1S/C20H18N4O3/c1-26-19-13-18(24-22-15-8-10-16(25)11-9-15)20(27-2)12-17(19)23-21-14-6-4-3-5-7-14/h3-13,25H,1-2H3

InChIK : OFKPVDIIXRRPRT-UHFFFAOYSA-N

CanonicalSyTyLFy : d45d8f5a74012333

TotalMolweight : 362.388

Molweight : 362.388

MonoisotopicMass : 362.137891

CLogP : 5.5783

CLogS : -6.34

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 289.69

Relative PSA : 0.27319

PolarSurfaceArea : 88.13

Druglikeness : -5.7793

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : low

Nasty Functions : azo

Shape Index : 0.62963

Molecula Flexibility : 0.31984

Molecular Complexity : 0.7679

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 5

Symmetricatoms : 4

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-44-8highhighlowC7H7Cl126.586-8.5908
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000-30-2nonenonehighC9H16O140.225-7.4662
100-49-2nonenonenoneC7H14O114.187-9.3679
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-07-2highhighlowC8H7O2Cl170.595-10.49
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100-97-0highhighhighC6H12N4140.1891.5849
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000-91-5nonenonehighC5H14OSi118.251-35.679
100-64-1highhighnoneC6H11NO113.159-6.4182
100-73-2highnonenoneC6H8O2112.128-6.3422
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100-65-2highnonenoneC6H7NO109.128-1.548
100-28-7highlowlowC7H4N2O3164.12-21.552
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100011-00-5nonenonenoneC15H24O2236.354-18.044
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100-22-1highhighnoneC10H16N2164.2510.40939
1000-86-8nonenonenoneC7H1296.1723-10.397
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-13-0nonenonelowC8H7NO2149.149-10.212
100-47-0highnonehighC7H5N103.124-6.0498
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000339-32-1nonenonenoneC11H14NF179.2370.6275
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100-23-2nonehighnoneC8H10N2O2166.179-5.0759