Chemical : (1R,2R)-2-(3-Methoxybenzoyl)cyclohexane-1-carboxylic acid
Casrn : 733742-73-9 |
MolName : (1R,2R)-2-(3-Methoxybenzoyl)cyclohexane-1-carboxylic acid |
MolecularFormula : C15H18O4 |
Smiles : COc1cccc(C([C@H](CCCC2)[C@@H]2C(O)=O)=O)c1 |
InChI : InChI=1S/C15H18O4/c1-19-11-6-4-5-10(9-11)14(16)12-7-2-3-8-13(12)15(17)18/h4-6,9,12-13H,2-3,7-8H2,1H3,(H,17,18)/t12-,13-/m1/s1 |
InChIK : YARDQVUNMXKFIK-CHWSQXEVSA-N |
CanonicalSyTyLFy : 8b6869dadb02673d |
TotalMolweight : 262.304 |
Molweight : 262.304 |
MonoisotopicMass : 262.12051 |
CLogP : 1.7979 |
CLogS : -3.279 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 203.91 |
Relative PSA : 0.24118 |
PolarSurfaceArea : 63.6 |
Druglikeness : -6.1907 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.4803 |
Molecular Complexity : 0.75107 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |