Chemical : (1R,2R)-2-(2-Oxo-2-phenylethyl)cyclohexane-1-carboxylic acid
Casrn : 736136-28-0 |
MolName : (1R,2R)-2-(2-Oxo-2-phenylethyl)cyclohexane-1-carboxylic acid |
MolecularFormula : C15H18O3 |
Smiles : OC([C@H]1[C@@H](CC(c2ccccc2)=O)CCCC1)=O |
InChI : InChI=1S/C15H18O3/c16-14(11-6-2-1-3-7-11)10-12-8-4-5-9-13(12)15(17)18/h1-3,6-7,12-13H,4-5,8-10H2,(H,17,18)/t12-,13-/m1/s1 |
InChIK : RKPPDKWMENPRKR-CHWSQXEVSA-N |
CanonicalSyTyLFy : 95db21255f1813f8 |
TotalMolweight : 246.305 |
Molweight : 246.305 |
MonoisotopicMass : 246.125595 |
CLogP : 2.3223 |
CLogS : -3.531 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 195.41 |
Relative PSA : 0.2005 |
PolarSurfaceArea : 54.37 |
Druglikeness : -6.2322 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.50068 |
Molecular Complexity : 0.68273 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |