Chemical : (1R,2S)-2-Butyl-1-hydroxycyclopentane-1-carbonitrile
Casrn : 834885-65-3 |
MolName : (1R,2S)-2-Butyl-1-hydroxycyclopentane-1-carbonitrile |
MolecularFormula : C10H17NO |
Smiles : CCCC[C@@H](CCC1)[C@]1(C#N)O |
InChI : InChI=1S/C10H17NO/c1-2-3-5-9-6-4-7-10(9,12)8-11/h9,12H,2-7H2,1H3/t9-,10-/m0/s1 |
InChIK : BPGMMOKNYWTRSX-UWVGGRQHSA-N |
CanonicalSyTyLFy : e8617fd87684256f |
TotalMolweight : 167.251 |
Molweight : 167.251 |
MonoisotopicMass : 167.131014 |
CLogP : 2.034 |
CLogS : -2.708 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 145.79 |
Relative PSA : 0.18287 |
PolarSurfaceArea : 44.02 |
Druglikeness : -11.014 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.33669 |
Molecular Complexity : 0.66789 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 10 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |