Chemical : (1R,2R)-2-(2-Methoxybenzoyl)cyclopentane-1-carboxylic acid
Casrn : 733740-82-4 |
MolName : (1R,2R)-2-(2-Methoxybenzoyl)cyclopentane-1-carboxylic acid |
MolecularFormula : C14H16O4 |
Smiles : COc(cccc1)c1C([C@H](CCC1)[C@@H]1C(O)=O)=O |
InChI : InChI=1S/C14H16O4/c1-18-12-8-3-2-5-11(12)13(15)9-6-4-7-10(9)14(16)17/h2-3,5,8-10H,4,6-7H2,1H3,(H,16,17)/t9-,10-/m1/s1 |
InChIK : MEKBVCIQBYRCMJ-NXEZZACHSA-N |
CanonicalSyTyLFy : 89b69db577e757c0 |
TotalMolweight : 248.277 |
Molweight : 248.277 |
MonoisotopicMass : 248.10486 |
CLogP : 1.4559 |
CLogS : -3.009 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 190.15 |
Relative PSA : 0.25864 |
PolarSurfaceArea : 63.6 |
Druglikeness : -3.8607 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.45691 |
Molecular Complexity : 0.76182 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 4 |
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 |
|---|---|---|---|---|---|---|
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |