Chemical : (2-bromocyclohepten-1-yl)-piperidin-1-ylmethanone
Casrn : 93308-78-2 |
MolName : (2-bromocyclohepten-1-yl)-piperidin-1-ylmethanone |
MolecularFormula : C13H20NOBr |
Smiles : O=C(C(CCCCC1)=C1Br)N1CCCCC1 |
InChI : InChI=1S/C13H20BrNO/c14-12-8-4-1-3-7-11(12)13(16)15-9-5-2-6-10-15/h1-10H2 |
InChIK : HHXJFBPOFCYAGE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 14697440c113df9c |
TotalMolweight : 286.212 |
Molweight : 286.212 |
MonoisotopicMass : 285.072825 |
CLogP : 3.186 |
CLogS : -3.21 |
H Acceptors : 2 |
TotalSurfaceArea : 193.7 |
Relative PSA : 0.085648 |
PolarSurfaceArea : 20.31 |
Druglikeness : -9.2244 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : 3-halo-enone |
Shape Index : 0.5625 |
Molecula Flexibility : 0.54528 |
Molecular Complexity : 0.6715 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |