Chemical : (1-Azabicyclo[2.2.2]octan-3-yl)(thiophen-2-yl)methanol--hydrogen chloride (1/1)
Casrn : 102338-73-8 |
MolName : (1-Azabicyclo[2.2.2]octan-3-yl)(thiophen-2-yl)methanol--hydrogen chloride (1/1) |
MolecularFormula : HCl.C12H17NOS |
Smiles : OC(C1C(CC2)CCN2C1)c1cccs1.Cl |
InChI : InChI=1S/C12H17NOS.ClH/c14-12(11-2-1-7-15-11)10-8-13-5-3-9(10)4-6-13;/h1-2,7,9-10,12,14H,3-6,8H2;1H |
InChIK : PNEBAPRDICCWCS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7d77efef0453e07c |
TotalMolweight : 259.8 |
Molweight : 223.339 |
MonoisotopicMass : 223.103084 |
CLogP : 1.6374 |
CLogS : -1.796 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 165.15 |
Relative PSA : 0.2241 |
PolarSurfaceArea : 51.71 |
Druglikeness : 6.8294 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.4603 |
Molecular Complexity : 0.71194 |
Fragments : 2 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
2 Click to Load Molecule - (1-Azabicyclo[2.2.2]octan-3-yl)(thiophen-2-yl)methanol--hydrogen chloride (1/1)
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