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750633 71 7 | Cheminformatics

Chemical : (2,5-Dimethylphenyl)(3-methoxyphenyl)methanone

Casrn : 750633-71-7

MolName : (2,5-Dimethylphenyl)(3-methoxyphenyl)methanone

MolecularFormula : C16H16O2

Smiles : Cc1cc(C(c2cc(OC)ccc2)=O)c(C)cc1

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

InChIK : YRDXFJHFMOIEEV-UHFFFAOYSA-N

CanonicalSyTyLFy : e6d1e25e94991ba3

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 : 0.55556

Molecula Flexibility : 0.54481

Molecular Complexity : 0.6909

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

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000284-53-6nonenonehighC18H36O2284.482-15.583
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100020-83-5nonenonelowC7H11O3B153.972-20.814
100-97-0highhighhighC6H12N4140.1891.5849
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100-69-6nonenonenoneC7H7N105.14-4.4598
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100012-67-7highhighhighC12H12O5236.222-19.846
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100-39-0highhighnoneC7H7Br171.037-7.8241
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000-82-4lowhighhighC2H6N2O290.08160.41759
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000-91-5nonenonehighC5H14OSi118.251-35.679
100020-94-8highnonelowC12H17OCl212.719-11.962
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100-57-2highlowlowC6H6OHg294.703-2.3891
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100011-00-5nonenonenoneC15H24O2236.354-18.044
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100-70-9nonenonenoneC6H4N2104.112-6.0498
10-00-4nonenonenoneC28H34O8498.57-4.8409
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
10002-37-6nonenonenoneC9H16N2O168.239-3.8085