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127168 95 0 | Cheminformatics

Chemical : (2,3-Dihydro-1H-isoindol-4-yl)methanol

Casrn : 127168-95-0

MolName : (2,3-Dihydro-1H-isoindol-4-yl)methanol

MolecularFormula : C9H11NO

Smiles : OCc1c(CNC2)c2ccc1

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

InChIK : CMBJRRZLAYYBOP-UHFFFAOYSA-N

CanonicalSyTyLFy : 4300bd716dce479a

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 : 0.54545

Molecula Flexibility : 0.2278

Molecular Complexity : 0.73647

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
100-12-9nonenonenoneC8H9NO2151.164-7.7443
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
100-46-9nonenonenoneC7H9N107.155-2.0712
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-79-8nonelownoneC6H12O3132.158-9.8672
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-28-7highlowlowC7H4N2O3164.12-21.552
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-92-5nonenonenoneC11H17N163.2631.1672
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000269-65-7nonenonenoneC12H19N3205.3040.25629
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100-50-5nonenonehighC7H10O110.155-9.6048
100-51-6highhighhighC7H8O108.14-2.2456
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000-00-6nonenonehighC10H26OSi2218.487-62.76
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100-21-0highnonehighC8H6O4166.132-1.8442
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-06-1nonenonenoneC9H10O2150.176-1.6836
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100020-83-5nonenonelowC7H11O3B153.972-20.814
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-38-9nonenonehighC6H15NS133.2580.17671
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756