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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
100-13-0nonenonelowC8H7NO2149.149-10.212
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
10001-08-8nonenonehighC11H22N2O198.309-3.1037
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000000-13-4highhighhighC21H28O12472.441-0.17986
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-99-2nonenonelowC12H27Al198.328-22.009
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100009-23-2nonenonehighC17H22226.362-9.7346
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100-55-0nonenonenoneC6H7NO109.128-1.9045
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100-57-2highlowlowC6H6OHg294.703-2.3891
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000-69-7highnonelowC7H18SSn252.996-9.6969
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100-28-7highlowlowC7H4N2O3164.12-21.552
100-44-7highhighnoneC7H7Cl126.586-2.365
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-47-0highnonehighC7H5N103.124-6.0498
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000-41-5nonenonelowC10H18O154.252-9.05
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100003-81-4highhighnoneC8H7N2OClS214.6761.4208