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127168 98 3 | Cheminformatics

Chemical : (2,3-Dihydro-1H-isoindol-5-yl)methanol

Casrn : 127168-98-3

MolName : (2,3-Dihydro-1H-isoindol-5-yl)methanol

MolecularFormula : C9H11NO

Smiles : OCc1cc(CNC2)c2cc1

InChI : InChI=1S/C9H11NO/c11-6-7-1-2-8-4-10-5-9(8)3-7/h1-3,10-11H,4-6H2

InChIK : RNLBNPQIMFCASQ-UHFFFAOYSA-N

CanonicalSyTyLFy : 8ef9f1dd3c8c4f78

TotalMolweight : 149.192

Molweight : 149.192

MonoisotopicMass : 149.084064

CLogP : -0.1974

CLogS : -1.613

H Acceptors : 2

H Donors : 2

TotalSurfaceArea : 118.85

Relative PSA : 0.20665

PolarSurfaceArea : 32.26

Druglikeness : -0.46776

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.63636

Molecula Flexibility : 0.26537

Molecular Complexity : 0.69315

Fragments : 1

Non HAtoms : 11

NonCHAtoms : 2

Electronegative Atoms : 2

Rotatable Bond : 1

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 5

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100020-94-8highnonelowC12H17OCl212.719-11.962
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-47-0highnonehighC7H5N103.124-6.0498
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-66-3highnonehighC7H8O108.14-2.0846
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-40-3nonenonehighC8H12108.183-9.1684
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100017-22-9highhighhighC5H8O2100.117-8.1063
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
10001-13-5nonenonehighC12H22N2O210.323.9217
100-75-4highhighhighC5H10N2O114.147-0.86877
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-57-2highlowlowC6H6OHg294.703-2.3891
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100020-95-9highnonelowC12H17OCl212.719-11.962
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-13-0nonenonelowC8H7NO2149.149-10.212
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000000-13-4highhighhighC21H28O12472.441-0.17986
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000-86-8nonenonenoneC7H1296.1723-10.397
100-28-7highlowlowC7H4N2O3164.12-21.552
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000171-05-0nonenonenoneC27H37O3P440.562-24.592