Chemical : (1R,2S)-2-(2-Methylbenzoyl)cyclohexane-1-carboxylic acid
Casrn : 733742-59-1 |
MolName : (1R,2S)-2-(2-Methylbenzoyl)cyclohexane-1-carboxylic acid |
MolecularFormula : C15H18O3 |
Smiles : Cc(cccc1)c1C([C@@H](CCCC1)[C@@H]1C(O)=O)=O |
InChI : InChI=1S/C15H18O3/c1-10-6-2-3-7-11(10)14(16)12-8-4-5-9-13(12)15(17)18/h2-3,6-7,12-13H,4-5,8-9H2,1H3,(H,17,18)/t12-,13+/m0/s1 |
InChIK : FZGOZGATZZWODF-QWHCGFSZSA-N |
CanonicalSyTyLFy : b976eb55626e23ca |
TotalMolweight : 246.305 |
Molweight : 246.305 |
MonoisotopicMass : 246.125595 |
CLogP : 2.2118 |
CLogS : -3.605 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 193.91 |
Relative PSA : 0.20205 |
PolarSurfaceArea : 54.37 |
Druglikeness : -6.3546 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.4665 |
Molecular Complexity : 0.75474 |
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 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |