Chemical : (1-Azabicyclo[2.2.2]octan-3-yl)(cyclohexyl)phenylmethanol--hydrogen chloride (1/1)
Casrn : 57734-90-4 |
MolName : (1-Azabicyclo[2.2.2]octan-3-yl)(cyclohexyl)phenylmethanol--hydrogen chloride (1/1) |
MolecularFormula : HCl.C20H29NO |
Smiles : OC(C1CCCCC1)(C1C(CC2)CCN2C1)c1ccccc1.Cl |
InChI : InChI=1S/C20H29NO.ClH/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21;/h1,3-4,7-8,16,18-19,22H,2,5-6,9-15H2;1H |
InChIK : FWOOZUGQWDSWFT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2f799d7e07b1cccc |
TotalMolweight : 335.917 |
Molweight : 299.456 |
MonoisotopicMass : 299.224914 |
CLogP : 3.7014 |
CLogS : -3.526 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 234.92 |
Relative PSA : 0.070875 |
PolarSurfaceArea : 23.47 |
Druglikeness : 2.0496 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.40909 |
Molecula Flexibility : 0.44918 |
Molecular Complexity : 0.77872 |
Fragments : 2 |
Non HAtoms : 22 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 5 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 16 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
2 Click to Load Molecule - (1-Azabicyclo[2.2.2]octan-3-yl)(cyclohexyl)phenylmethanol--hydrogen chloride (1/1)
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