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214553 55 6 | Cheminformatics

Chemical : (2,4-dimethyl-1,3-oxazol-5-yl)methanol

Casrn : 214553-55-6

MolName : (2,4-dimethyl-1,3-oxazol-5-yl)methanol

MolecularFormula : C6H9NO2

Smiles : Cc1c(CO)oc(C)n1

InChI : InChI=1S/C6H9NO2/c1-4-6(3-8)9-5(2)7-4/h8H,3H2,1-2H3

InChIK : BFWHIILNKOBBPE-UHFFFAOYSA-N

CanonicalSyTyLFy : b0d8d49bc1450ae3

TotalMolweight : 127.142

Molweight : 127.142

MonoisotopicMass : 127.063329

CLogP : 0.32

CLogS : -0.969

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 106.34

Relative PSA : 0.35904

PolarSurfaceArea : 46.26

Druglikeness : -0.49534

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.66667

Molecula Flexibility : 0.24689

Molecular Complexity : 0.80472

Fragments : 1

Non HAtoms : 9

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 1

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 5

Sp3Atoms : 4

Aromatic Nitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100-22-1highhighnoneC10H16N2164.2510.40939
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100-29-8nonenonenoneC8H9NO3167.163-8.928
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100005-12-7nonenonelowC11H10NCl191.662.2675
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100-52-7highhighhighC7H6O106.124-4.225
100012-67-7highhighhighC12H12O5236.222-19.846
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000-91-5nonenonehighC5H14OSi118.251-35.679
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100-62-9lownonenoneC7H7N105.14-1.1924
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-61-8highnonenoneC7H9N107.155-0.23765
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-21-0highnonehighC8H6O4166.132-1.8442
100-92-5nonenonenoneC11H17N163.2631.1672
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100-63-0highhighnoneC6H8N2108.144-4.3224
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100-70-9nonenonenoneC6H4N2104.112-6.0498
100020-83-5nonenonelowC7H11O3B153.972-20.814
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077