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 |
---|---|---|---|---|---|---|
1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |