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160669 42 1 | Cheminformatics

Chemical : (2,2,4,6-Tetramethyl-2,3-dihydro-1H-inden-5-yl)acetic acid

Casrn : 160669-42-1

MolName : (2,2,4,6-Tetramethyl-2,3-dihydro-1H-inden-5-yl)acetic acid

MolecularFormula : C15H20O2

Smiles : CC(C)(C1)Cc2c1cc(C)c(CC(O)=O)c2C

InChI : InChI=1S/C15H20O2/c1-9-5-11-7-15(3,4)8-13(11)10(2)12(9)6-14(16)17/h5H,6-8H2,1-4H3,(H,16,17)

InChIK : RUKJTIXKKLTWQD-UHFFFAOYSA-N

CanonicalSyTyLFy : 2fb5faf6c9438b92

TotalMolweight : 232.322

Molweight : 232.322

MonoisotopicMass : 232.14633

CLogP : 3.2462

CLogS : -3.441

H Acceptors : 2

H Donors : 1

TotalSurfaceArea : 184.59

Relative PSA : 0.14161

PolarSurfaceArea : 37.3

Druglikeness : -2.3213

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.52941

Molecula Flexibility : 0.3446

Molecular Complexity : 0.79048

Fragments : 1

Non HAtoms : 17

NonCHAtoms : 2

Electronegative Atoms : 2

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 9

Symmetricatoms : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100-21-0highnonehighC8H6O4166.132-1.8442
100009-23-2nonenonehighC17H22226.362-9.7346
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100011-00-5nonenonenoneC15H24O2236.354-18.044
1000-30-2nonenonehighC9H16O140.225-7.4662
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000-91-5nonenonehighC5H14OSi118.251-35.679
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-53-8nonehighhighC7H8S124.207-6.3177
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
100-12-9nonenonenoneC8H9NO2151.164-7.7443
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-57-2highlowlowC6H6OHg294.703-2.3891
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-46-9nonenonenoneC7H9N107.155-2.0712
100020-83-5nonenonelowC7H11O3B153.972-20.814
100-61-8highnonenoneC7H9N107.155-0.23765
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-92-5nonenonenoneC11H17N163.2631.1672
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797