Chemical : (1S,2S,5S)-2-Methyl-3-oxo-5-(propan-2-yl)bicyclo[3.1.0]hexane-2-carboxylic acid
Casrn : 760175-74-4 |
MolName : (1S,2S,5S)-2-Methyl-3-oxo-5-(propan-2-yl)bicyclo[3.1.0]hexane-2-carboxylic acid |
MolecularFormula : C11H16O3 |
Smiles : CC(C)[C@](C1)(C2)[C@H]1[C@](C)(C(O)=O)C2=O |
InChI : InChI=1S/C11H16O3/c1-6(2)11-4-7(11)10(3,9(13)14)8(12)5-11/h6-7H,4-5H2,1-3H3,(H,13,14)/t7-,10-,11-/m0/s1 |
InChIK : OJLFFWFIPAARIR-SWPVVBRQSA-N |
CanonicalSyTyLFy : 26db51ae09c57fdb |
TotalMolweight : 196.245 |
Molweight : 196.245 |
MonoisotopicMass : 196.109945 |
CLogP : 1.2337 |
CLogS : -2.087 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 138.47 |
Relative PSA : 0.28295 |
PolarSurfaceArea : 54.37 |
Druglikeness : -2.6186 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.4525 |
Molecular Complexity : 0.81812 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
2 Click to Load Molecule - (1S,2S,5S)-2-Methyl-3-oxo-5-(propan-2-yl)bicyclo[3.1.0]hexane-2-carboxylic acid
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