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 |
|---|---|---|---|---|---|---|
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |