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22996 47 0 | Cheminformatics

Chemical : (2,5-Dimethylphenyl)(4-methoxyphenyl)methanone

Casrn : 22996-47-0

MolName : (2,5-Dimethylphenyl)(4-methoxyphenyl)methanone

MolecularFormula : C16H16O2

Smiles : Cc1cc(C(c(cc2)ccc2OC)=O)c(C)cc1

InChI : InChI=1S/C16H16O2/c1-11-4-5-12(2)15(10-11)16(17)13-6-8-14(18-3)9-7-13/h4-10H,1-3H3

InChIK : QJPUOXHTQDDVNG-UHFFFAOYSA-N

CanonicalSyTyLFy : a4028693c3e9237a

TotalMolweight : 240.301

Molweight : 240.301

MonoisotopicMass : 240.11503

CLogP : 3.4074

CLogS : -4.422

H Acceptors : 2

TotalSurfaceArea : 197.55

Relative PSA : 0.11663

PolarSurfaceArea : 26.3

Druglikeness : -1.0316

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.61111

Molecula Flexibility : 0.54481

Molecular Complexity : 0.66485

Fragments : 1

Non HAtoms : 18

NonCHAtoms : 2

Electronegative Atoms : 2

Rotatable Bond : 3

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-73-2highnonenoneC6H8O2112.128-6.3422
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-21-0highnonehighC8H6O4166.132-1.8442
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100-82-3nonenonenoneC7H8NF125.146-3.4112
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-65-2highnonenoneC6H7NO109.128-1.548
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100-97-0highhighhighC6H12N4140.1891.5849
100021-05-4nonenonenoneC21H28O2312.4510.95307
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-87-8nonenonenoneC7H8O3S172.204-10.732
100-63-0highhighnoneC6H8N2108.144-4.3224
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100005-79-6nonenonenoneC12H9NS199.276-2.6106
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-99-2nonenonelowC12H27Al198.328-22.009
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100-46-9nonenonenoneC7H9N107.155-2.0712
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000284-53-6nonenonehighC18H36O2284.482-15.583
100-71-0nonenonenoneC7H9N107.155-2.2725
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-79-8nonelownoneC6H12O3132.158-9.8672
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-83-4highnonelowC7H6O2122.123-4.1407
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356