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100007 62 3 | Cheminformatics

Chemical : (R)-2-Hydroxy-2-cyclohexylacetonitrile

Casrn : 100007-62-3

MolName : (R)-2-Hydroxy-2-cyclohexylacetonitrile

MolecularFormula : C8H13NO

Smiles : N#C[C@@H](C1CCCCC1)O

InChI : InChI=1S/C8H13NO/c9-6-8(10)7-4-2-1-3-5-7/h7-8,10H,1-5H2/t8-/m0/s1

InChIK : JLNKJTJSIQKWEU-QMMMGPOBSA-N

CanonicalSyTyLFy : 39be5fc54c7c2f14

TotalMolweight : 139.197

Molweight : 139.197

MonoisotopicMass : 139.099714

CLogP : 0.9995

CLogS : -2.329

H Acceptors : 2

H Donors : 1

TotalSurfaceArea : 121.86

Relative PSA : 0.21878

PolarSurfaceArea : 44.02

Druglikeness : -8.1398

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : high

Nasty Functions :

Shape Index : 0.7

Molecula Flexibility : 0.42298

Molecular Complexity : 0.55452

Fragments : 1

Non HAtoms : 10

NonCHAtoms : 2

Electronegative Atoms : 2

StereoCenters : 1

Rotatable Bond : 1

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 8

Symmetricatoms : 2

StereoCon : this enantiomer

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000339-33-2nonenonenoneC10H11NClF199.6550.76
1000-82-4lowhighhighC2H6N2O290.08160.41759
100-44-7highhighnoneC7H7Cl126.586-2.365
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100-46-9nonenonenoneC7H9N107.155-2.0712
1000284-35-4nonenonehighC16H24O4280.363-11.936
100009-23-2nonenonehighC17H22226.362-9.7346
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100-52-7highhighhighC7H6O106.124-4.225
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100021-05-4nonenonenoneC21H28O2312.4510.95307
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100007-67-8highnonelowC5H7OClF2156.559-12.702
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100-74-3highnonehighC6H13NO115.1753.7593
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000000-13-4highhighhighC21H28O12472.441-0.17986
100017-22-9highhighhighC5H8O2100.117-8.1063
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000-87-9nonenonenoneC7H1296.1723-2.6557
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-75-4highhighhighC5H10N2O114.147-0.86877
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100-63-0highhighnoneC6H8N2108.144-4.3224
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100-45-8nonenonehighC7H9N107.155-10.018
100-64-1highhighnoneC6H11NO113.159-6.4182
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000-86-8nonenonenoneC7H1296.1723-10.397
1000-41-5nonenonelowC10H18O154.252-9.05
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100003-81-4highhighnoneC8H7N2OClS214.6761.4208