Chemical : (2S)-2-Phenyl-1,2,3,4-tetrahydroquinoline
Casrn : 608525-26-4 |
MolName : (2S)-2-Phenyl-1,2,3,4-tetrahydroquinoline |
MolecularFormula : C15H15N |
Smiles : C(C1)[C@@H](c2ccccc2)Nc2c1cccc2 |
InChI : InChI=1S/C15H15N/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15-16H,10-11H2/t15-/m0/s1 |
InChIK : QAUGNTRYNWFNBL-HNNXBMFYSA-N |
CanonicalSyTyLFy : 761c1c8fa69359b2 |
TotalMolweight : 209.291 |
Molweight : 209.291 |
MonoisotopicMass : 209.120449 |
CLogP : 3.1933 |
CLogS : -3.389 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 171 |
Relative PSA : 0.067018 |
PolarSurfaceArea : 12.03 |
Druglikeness : -0.65765 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.31815 |
Molecular Complexity : 0.69426 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |