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53839 37 5 | Cheminformatics

Chemical : (2,5-Dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanol

Casrn : 53839-37-5

MolName : (2,5-Dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanol

MolecularFormula : C11H14O2

Smiles : CC(CO)(C1)Oc2c1cc(C)cc2

InChI : InChI=1S/C11H14O2/c1-8-3-4-10-9(5-8)6-11(2,7-12)13-10/h3-5,12H,6-7H2,1-2H3/t11-/m1/s1

InChIK : CFHFERFWTGGCBC-LLVKDONJSA-N

CanonicalSyTyLFy : 6d74a68f4894c29d

TotalMolweight : 178.23

Molweight : 178.23

MonoisotopicMass : 178.09938

CLogP : 1.9253

CLogS : -2.307

H Acceptors : 2

H Donors : 1

TotalSurfaceArea : 138.56

Relative PSA : 0.16671

PolarSurfaceArea : 29.46

Druglikeness : -6.9932

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.61538

Molecula Flexibility : 0.21012

Molecular Complexity : 0.71956

Fragments : 1

Non HAtoms : 13

NonCHAtoms : 2

Electronegative Atoms : 2

StereoCenters : 1

Rotatable Bond : 1

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 7

StereoCon : racemate

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000018-39-2highhighlowC13H20N2O2S268.381.9315
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-92-5nonenonenoneC11H17N163.2631.1672
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-41-4highhighhighC8H10106.167-2.68
1000284-53-6nonenonehighC18H36O2284.482-15.583
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-99-2nonenonelowC12H27Al198.328-22.009
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-64-1highhighnoneC6H11NO113.159-6.4182
1000-63-1nonenonehighC8H18O130.23-19.78
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100-50-5nonenonehighC7H10O110.155-9.6048
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000-86-8nonenonenoneC7H1296.1723-10.397
1000-82-4lowhighhighC2H6N2O290.08160.41759
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-45-8nonenonehighC7H9N107.155-10.018
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-83-4highnonelowC7H6O2122.123-4.1407
100-53-8nonehighhighC7H8S124.207-6.3177
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793