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898779 36 7 | Cheminformatics

Chemical : (2,5-Dimethylphenyl)[3-(1,3-dioxolan-2-yl)phenyl]methanone

Casrn : 898779-36-7

MolName : (2,5-Dimethylphenyl)[3-(1,3-dioxolan-2-yl)phenyl]methanone

MolecularFormula : C18H18O3

Smiles : Cc1cc(C(c2cc(C3OCCO3)ccc2)=O)c(C)cc1

InChI : InChI=1S/C18H18O3/c1-12-6-7-13(2)16(10-12)17(19)14-4-3-5-15(11-14)18-20-8-9-21-18/h3-7,10-11,18H,8-9H2,1-2H3

InChIK : ABQKZTOKCOEWRW-UHFFFAOYSA-N

CanonicalSyTyLFy : 461e64a41ddb675a

TotalMolweight : 282.338

Molweight : 282.338

MonoisotopicMass : 282.125595

CLogP : 2.8331

CLogS : -4.371

H Acceptors : 3

TotalSurfaceArea : 221.81

Relative PSA : 0.14896

PolarSurfaceArea : 35.53

Druglikeness : -6.8486

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.52381

Molecula Flexibility : 0.50763

Molecular Complexity : 0.71581

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 2

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-81-2nonenonenoneC8H11N121.182-2.1005
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-41-4highhighhighC8H10106.167-2.68
100-97-0highhighhighC6H12N4140.1891.5849
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000-30-2nonenonehighC9H16O140.225-7.4662
100012-67-7highhighhighC12H12O5236.222-19.846
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000-78-8highlownoneC11H24N2184.326-10.254
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100-44-7highhighnoneC7H7Cl126.586-2.365
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100018-96-0highhighnoneC20H39O2I438.428-31.232
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100-82-3nonenonenoneC7H8NF125.146-3.4112
100-55-0nonenonenoneC6H7NO109.128-1.9045
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100-13-0nonenonelowC8H7NO2149.149-10.212
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100-54-9nonenonenoneC6H4N2104.112-6.0498
100-39-0highhighnoneC7H7Br171.037-7.8241
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-74-3highnonehighC6H13NO115.1753.7593
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000-41-5nonenonelowC10H18O154.252-9.05
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100-09-4nonenonenoneC8H8O3152.149-1.597
100-65-2highnonenoneC6H7NO109.128-1.548
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-18-5nonenonenoneC12H18162.275-2.5088
100-53-8nonehighhighC7H8S124.207-6.3177
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100-86-7nonenonenoneC10H14O150.22-2.4187
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6