Chemical : (1R,2S)-2-(3,5-Dimethylbenzoyl)cyclohexane-1-carboxylic acid
Casrn : 733742-69-3 |
MolName : (1R,2S)-2-(3,5-Dimethylbenzoyl)cyclohexane-1-carboxylic acid |
MolecularFormula : C16H20O3 |
Smiles : Cc1cc(C([C@@H](CCCC2)[C@@H]2C(O)=O)=O)cc(C)c1 |
InChI : InChI=1S/C16H20O3/c1-10-7-11(2)9-12(8-10)15(17)13-5-3-4-6-14(13)16(18)19/h7-9,13-14H,3-6H2,1-2H3,(H,18,19)/t13-,14+/m0/s1 |
InChIK : GCQWXCCUUDOPHV-UONOGXRCSA-N |
CanonicalSyTyLFy : e8d26535e8788471 |
TotalMolweight : 260.332 |
Molweight : 260.332 |
MonoisotopicMass : 260.141245 |
CLogP : 2.5557 |
CLogS : -3.949 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 206.17 |
Relative PSA : 0.19004 |
PolarSurfaceArea : 54.37 |
Druglikeness : -6.3546 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47368 |
Molecula Flexibility : 0.46325 |
Molecular Complexity : 0.74343 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |