Chemical : (1R,6R)-1-Methylbicyclo[4.2.0]octan-7-one
Casrn : 39778-69-3 |
MolName : (1R,6R)-1-Methylbicyclo[4.2.0]octan-7-one |
MolecularFormula : C9H14O |
Smiles : C[C@](C1)(CCCC2)[C@@H]2C1=O |
InChI : InChI=1S/C9H14O/c1-9-5-3-2-4-7(9)8(10)6-9/h7H,2-6H2,1H3/t7-,9+/m0/s1 |
InChIK : CZQYSHXFINKESX-IONNQARKSA-N |
CanonicalSyTyLFy : a8c42d2456889dc4 |
TotalMolweight : 138.209 |
Molweight : 138.209 |
MonoisotopicMass : 138.104465 |
CLogP : 1.9205 |
CLogS : -2.385 |
H Acceptors : 1 |
TotalSurfaceArea : 108.22 |
Relative PSA : 0.1205 |
PolarSurfaceArea : 17.07 |
Druglikeness : -4.6069 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.17106 |
Molecular Complexity : 0.77836 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 8 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |