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898760 22 0 | Cheminformatics

Chemical : (2,5-Dimethylphenyl)[4-(1,3-dioxolan-2-yl)phenyl]methanone

Casrn : 898760-22-0

MolName : (2,5-Dimethylphenyl)[4-(1,3-dioxolan-2-yl)phenyl]methanone

MolecularFormula : C18H18O3

Smiles : Cc1cc(C(c2ccc(C3OCCO3)cc2)=O)c(C)cc1

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

InChIK : SZZPMOYGUSSEQW-UHFFFAOYSA-N

CanonicalSyTyLFy : 8ac0612aaafbc6f8

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 : 0.57143

Molecula Flexibility : 0.50763

Molecular Complexity : 0.69969

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 : 4

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100010-02-4nonenonenoneC14H23NO221.343-6.1109
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-76-5nonenonehighC7H13N111.1873.5517
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100033-28-1lownonehighC6H9N7179.186-2.3035
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100-86-7nonenonenoneC10H14O150.22-2.4187
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100-93-6highhighhighC19H18N2O2S338.43-12.848
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-53-8nonehighhighC7H8S124.207-6.3177
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100017-22-9highhighhighC5H8O2100.117-8.1063
100009-23-2nonenonehighC17H22226.362-9.7346
100-41-4highhighhighC8H10106.167-2.68
100-48-1nonenonenoneC6H4N2104.112-6.0498
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100011-00-5nonenonenoneC15H24O2236.354-18.044
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-47-0highnonehighC7H5N103.124-6.0498
100-12-9nonenonenoneC8H9NO2151.164-7.7443
10002-30-9nonenonenoneC12H9NOS215.2750.083087
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000-30-2nonenonehighC9H16O140.225-7.4662
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100-74-3highnonehighC6H13NO115.1753.7593
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000018-39-2highhighlowC13H20N2O2S268.381.9315
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100012-67-7highhighhighC12H12O5236.222-19.846
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100-46-9nonenonenoneC7H9N107.155-2.0712
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465