Chemical : (1R,2R)-2-(3,5-Dimethylbenzoyl)cyclopentane-1-carboxylic acid
Casrn : 733741-21-4 |
MolName : (1R,2R)-2-(3,5-Dimethylbenzoyl)cyclopentane-1-carboxylic acid |
MolecularFormula : C15H18O3 |
Smiles : Cc1cc(C([C@H](CCC2)[C@@H]2C(O)=O)=O)cc(C)c1 |
InChI : InChI=1S/C15H18O3/c1-9-6-10(2)8-11(7-9)14(16)12-4-3-5-13(12)15(17)18/h6-8,12-13H,3-5H2,1-2H3,(H,17,18)/t12-,13-/m1/s1 |
InChIK : UULJYEIVQURUSE-CHWSQXEVSA-N |
CanonicalSyTyLFy : 1cf045410a5e7935 |
TotalMolweight : 246.305 |
Molweight : 246.305 |
MonoisotopicMass : 246.125595 |
CLogP : 2.2137 |
CLogS : -3.679 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 192.41 |
Relative PSA : 0.20363 |
PolarSurfaceArea : 54.37 |
Druglikeness : -4.0246 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.45849 |
Molecular Complexity : 0.72855 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |