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185409 53 4 | Cheminformatics

Chemical : (2,5-Dihydroxy-1,3-phenylene)bis(phenylmethanone)

Casrn : 185409-53-4

MolName : (2,5-Dihydroxy-1,3-phenylene)bis(phenylmethanone)

MolecularFormula : C20H14O4

Smiles : Oc(cc1C(c2ccccc2)=O)cc(C(c2ccccc2)=O)c1O

InChI : InChI=1S/C20H14O4/c21-15-11-16(18(22)13-7-3-1-4-8-13)20(24)17(12-15)19(23)14-9-5-2-6-10-14/h1-12,21,24H

InChIK : HODCZXZJDWMAGT-UHFFFAOYSA-N

CanonicalSyTyLFy : f4eb3c8d0e7c29d9

TotalMolweight : 318.327

Molweight : 318.327

MonoisotopicMass : 318.08921

CLogP : 3.2282

CLogS : -5.224

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 240.98

Relative PSA : 0.21695

PolarSurfaceArea : 74.6

Druglikeness : -1.0702

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.54167

Molecula Flexibility : 0.50775

Molecular Complexity : 0.80188

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 2

Symmetricatoms : 12

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100-62-9lownonenoneC7H7N105.14-1.1924
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000000-13-4highhighhighC21H28O12472.441-0.17986
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100-21-0highnonehighC8H6O4166.132-1.8442
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
10002-97-8nonenonenoneC18H30O2278.4340.24997
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
1000-41-5nonenonelowC10H18O154.252-9.05
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-91-4nonenonehighC17H25NO3291.393.3475
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100-63-0highhighnoneC6H8N2108.144-4.3224
100-47-0highnonehighC7H5N103.124-6.0498
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100009-23-2nonenonehighC17H22226.362-9.7346
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-49-2nonenonenoneC7H14O114.187-9.3679
100011-00-5nonenonenoneC15H24O2236.354-18.044
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-38-9nonenonehighC6H15NS133.2580.17671
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100010-99-9nonenonenoneC11H24O2188.31-23.185
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575