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

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
100-48-1nonenonenoneC6H4N2104.112-6.0498
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100-76-5nonenonehighC7H13N111.1873.5517
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
100009-99-2lowhighnoneC21H25NO4355.4332.9337
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100018-96-0highhighnoneC20H39O2I438.428-31.232
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100-13-0nonenonelowC8H7NO2149.149-10.212
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-70-9nonenonenoneC6H4N2104.112-6.0498
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000-78-8highlownoneC11H24N2184.326-10.254
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000284-53-6nonenonehighC18H36O2284.482-15.583
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100007-62-3nonenonehighC8H13NO139.197-8.1398
10001-08-8nonenonehighC11H22N2O198.309-3.1037
100020-34-6nonenonenoneC13H18S2238.418-0.23079
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749