Chemical : (2S)-2-Methyl-2-(2-oxo-2-phenylethyl)cyclopentan-1-one
Casrn : 740816-27-7 |
MolName : (2S)-2-Methyl-2-(2-oxo-2-phenylethyl)cyclopentan-1-one |
MolecularFormula : C14H16O2 |
Smiles : C[C@@](CC(c1ccccc1)=O)(CCC1)C1=O |
InChI : InChI=1S/C14H16O2/c1-14(9-5-8-13(14)16)10-12(15)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3/t14-/m0/s1 |
InChIK : LCTLLUWQSRBAOU-AWEZNQCLSA-N |
CanonicalSyTyLFy : f835d2373904fd23 |
TotalMolweight : 216.279 |
Molweight : 216.279 |
MonoisotopicMass : 216.11503 |
CLogP : 2.6104 |
CLogS : -3.455 |
H Acceptors : 2 |
TotalSurfaceArea : 172.97 |
Relative PSA : 0.15078 |
PolarSurfaceArea : 34.14 |
Druglikeness : -3.9295 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.49145 |
Molecular Complexity : 0.67407 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |