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1017403 83 6 | Cheminformatics

Chemical : (2,7-Dichloro-8-methylquinolin-3-yl)methanol

Casrn : 1017403-83-6

MolName : (2,7-Dichloro-8-methylquinolin-3-yl)methanol

MolecularFormula : C11H9NOCl2

Smiles : Cc(c(Cl)ccc1cc2CO)c1nc2Cl

InChI : InChI=1S/C11H9Cl2NO/c1-6-9(12)3-2-7-4-8(5-15)11(13)14-10(6)7/h2-4,15H,5H2,1H3

InChIK : PVIVNROWACGOBL-UHFFFAOYSA-N

CanonicalSyTyLFy : b6e0bcebc540e8e9

TotalMolweight : 242.104

Molweight : 242.104

MonoisotopicMass : 241.006118

CLogP : 3.0316

CLogS : -3.785

H Acceptors : 2

H Donors : 1

TotalSurfaceArea : 169.83

Relative PSA : 0.14173

PolarSurfaceArea : 33.12

Druglikeness : -1.7631

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.6

Molecula Flexibility : 0.17222

Molecular Complexity : 0.77052

Fragments : 1

Non HAtoms : 15

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 1

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 10

Sp3Atoms : 3

Aromatic Nitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-55-0nonenonenoneC6H7NO109.128-1.9045
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100011-00-5nonenonenoneC15H24O2236.354-18.044
100-49-2nonenonenoneC7H14O114.187-9.3679
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100021-05-4nonenonenoneC21H28O2312.4510.95307
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100-76-5nonenonehighC7H13N111.1873.5517
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000339-32-1nonenonenoneC11H14NF179.2370.6275
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000018-39-2highhighlowC13H20N2O2S268.381.9315
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100-97-0highhighhighC6H12N4140.1891.5849
1000-30-2nonenonehighC9H16O140.225-7.4662
100-38-9nonenonehighC6H15NS133.2580.17671
10003-67-5nonenonenoneC33H62O6554.849-22.973
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-66-3highnonehighC7H8O108.14-2.0846
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-46-9nonenonenoneC7H9N107.155-2.0712
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100-45-8nonenonehighC7H9N107.155-10.018
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100-86-7nonenonenoneC10H14O150.22-2.4187
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100-91-4nonenonehighC17H25NO3291.393.3475
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000-41-5nonenonelowC10H18O154.252-9.05
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000-63-1nonenonehighC8H18O130.23-19.78
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100-47-0highnonehighC7H5N103.124-6.0498
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100010-02-4nonenonenoneC14H23NO221.343-6.1109
1000284-53-6nonenonehighC18H36O2284.482-15.583