Chemical : (1R,3R)-3-Phenyl-1,2,3,4-tetrahydronaphthalen-1-ol
Casrn : 14833-69-3 |
MolName : (1R,3R)-3-Phenyl-1,2,3,4-tetrahydronaphthalen-1-ol |
MolecularFormula : C16H16O |
Smiles : O[C@H](C[C@@H](C1)c2ccccc2)c2c1cccc2 |
InChI : InChI=1S/C16H16O/c17-16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)16/h1-9,14,16-17H,10-11H2/t14-,16+/m0/s1 |
InChIK : GADNKICCOTZSTQ-GOEBONIOSA-N |
CanonicalSyTyLFy : 160ffad9f69aa8fa |
TotalMolweight : 224.302 |
Molweight : 224.302 |
MonoisotopicMass : 224.120115 |
CLogP : 3.8348 |
CLogS : -3.393 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 178.39 |
Relative PSA : 0.073435 |
PolarSurfaceArea : 20.23 |
Druglikeness : -0.49188 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.28957 |
Molecular Complexity : 0.74577 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |