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4044 60 4 | Cheminformatics

Chemical : (2,5-Dimethylphenyl)(phenyl)methanone

Casrn : 4044-60-4

MolName : (2,5-Dimethylphenyl)(phenyl)methanone

MolecularFormula : C15H14O

Smiles : Cc1cc(C(c2ccccc2)=O)c(C)cc1

InChI : InChI=1S/C15H14O/c1-11-8-9-12(2)14(10-11)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3

InChIK : PJCBRWRFLHBSNH-UHFFFAOYSA-N

CanonicalSyTyLFy : b280d15986c1535c

TotalMolweight : 210.275

Molweight : 210.275

MonoisotopicMass : 210.104465

CLogP : 3.4774

CLogS : -4.404

H Acceptors : 1

TotalSurfaceArea : 175.29

Relative PSA : 0.074391

PolarSurfaceArea : 17.07

Druglikeness : -1.1727

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5625

Molecula Flexibility : 0.53053

Molecular Complexity : 0.63799

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 1

Electronegative Atoms : 1

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

Symmetricatoms : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100-91-4nonenonehighC17H25NO3291.393.3475
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100012-67-7highhighhighC12H12O5236.222-19.846
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-74-3highnonehighC6H13NO115.1753.7593
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100-69-6nonenonenoneC7H7N105.14-4.4598
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000-69-7highnonelowC7H18SSn252.996-9.6969
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000-41-5nonenonelowC10H18O154.252-9.05
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-99-2nonenonelowC12H27Al198.328-22.009
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-02-7nonenonenoneC6H5NO3139.11-7.5665
10001-13-5nonenonehighC12H22N2O210.323.9217
1000-63-1nonenonehighC8H18O130.23-19.78
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100-49-2nonenonenoneC7H14O114.187-9.3679
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-62-9lownonenoneC7H7N105.14-1.1924
100-41-4highhighhighC8H10106.167-2.68
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-57-2highlowlowC6H6OHg294.703-2.3891
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-79-8nonelownoneC6H12O3132.158-9.8672
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000284-53-6nonenonehighC18H36O2284.482-15.583
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100-68-5nonenonenoneC7H8S124.207-1.735
100011-01-6nonenonenoneC9H18O2158.24-2.3462
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000-00-6nonenonehighC10H26OSi2218.487-62.76