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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
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100-64-1highhighnoneC6H11NO113.159-6.4182
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100-70-9nonenonenoneC6H4N2104.112-6.0498
100020-94-8highnonelowC12H17OCl212.719-11.962
1000-86-8nonenonenoneC7H1296.1723-10.397
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000-00-6nonenonehighC10H26OSi2218.487-62.76
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100010-21-7nonenonenoneC14H21NO219.327-4.2999
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100007-62-3nonenonehighC8H13NO139.197-8.1398
100009-23-2nonenonehighC17H22226.362-9.7346
1000-82-4lowhighhighC2H6N2O290.08160.41759
100-10-7nonehighhighC9H11NO149.192-1.8715
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-86-7nonenonenoneC10H14O150.22-2.4187
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100010-02-4nonenonenoneC14H23NO221.343-6.1109
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100005-12-7nonenonelowC11H10NCl191.662.2675
100-57-2highlowlowC6H6OHg294.703-2.3891
100-71-0nonenonenoneC7H9N107.155-2.2725
100-55-0nonenonenoneC6H7NO109.128-1.9045
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-91-4nonenonehighC17H25NO3291.393.3475
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100-74-3highnonehighC6H13NO115.1753.7593
100-26-5nonenonenoneC7H5NO4167.12-1.5746