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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
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100020-34-6nonenonenoneC13H18S2238.418-0.23079
10003-67-5nonenonenoneC33H62O6554.849-22.973
100-38-9nonenonehighC6H15NS133.2580.17671
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100012-67-7highhighhighC12H12O5236.222-19.846
100-50-5nonenonehighC7H10O110.155-9.6048
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
10-00-4nonenonenoneC28H34O8498.57-4.8409
100033-59-8nonenonenoneC8H16N2140.2290.9406
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100-74-3highnonehighC6H13NO115.1753.7593
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
10001-13-5nonenonehighC12H22N2O210.323.9217
1000018-39-2highhighlowC13H20N2O2S268.381.9315
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-66-3highnonehighC7H8O108.14-2.0846
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-51-6highhighhighC7H8O108.14-2.2456
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
100-73-2highnonenoneC6H8O2112.128-6.3422
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-44-7highhighnoneC7H7Cl126.586-2.365
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100020-95-9highnonelowC12H17OCl212.719-11.962
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-27-6lownonenoneC8H9NO3167.163-9.2735
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436