Chemical : (2R,3S)-2-Bromo-3-ethylcyclohexan-1-one
Casrn : 921770-62-9 |
MolName : (2R,3S)-2-Bromo-3-ethylcyclohexan-1-one |
MolecularFormula : C8H13OBr |
Smiles : CC[C@@H](CCCC1=O)[C@H]1Br |
InChI : InChI=1S/C8H13BrO/c1-2-6-4-3-5-7(10)8(6)9/h6,8H,2-5H2,1H3/t6-,8+/m0/s1 |
InChIK : LUVVJRSICOPRSN-POYBYMJQSA-N |
CanonicalSyTyLFy : 5373f0c03bb48d43 |
TotalMolweight : 205.094 |
Molweight : 205.094 |
MonoisotopicMass : 204.014976 |
CLogP : 2.4833 |
CLogS : -2.701 |
H Acceptors : 1 |
TotalSurfaceArea : 128.68 |
Relative PSA : 0.10134 |
PolarSurfaceArea : 17.07 |
Druglikeness : -13.034 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : sec./tert. alkyl-bromide/iodide |
Shape Index : 0.6 |
Molecula Flexibility : 0.39435 |
Molecular Complexity : 0.67346 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |