Chemical : (1R,2R)-5-Methyl-1,2,3,6-tetrahydro[1,1'-biphenyl]-2-carbaldehyde
Casrn : 38661-05-1 |
MolName : (1R,2R)-5-Methyl-1,2,3,6-tetrahydro[1,1'-biphenyl]-2-carbaldehyde |
MolecularFormula : C14H16O |
Smiles : CC(C[C@H]1c2ccccc2)=CC[C@H]1C=O |
InChI : InChI=1S/C14H16O/c1-11-7-8-13(10-15)14(9-11)12-5-3-2-4-6-12/h2-7,10,13-14H,8-9H2,1H3/t13-,14-/m0/s1 |
InChIK : OQOWXPNUJDQBQH-KBPBESRZSA-N |
CanonicalSyTyLFy : 692a49f066d85f1a |
TotalMolweight : 200.28 |
Molweight : 200.28 |
MonoisotopicMass : 200.120115 |
CLogP : 3.0915 |
CLogS : -3.147 |
H Acceptors : 1 |
TotalSurfaceArea : 168.79 |
Relative PSA : 0.077256 |
PolarSurfaceArea : 17.07 |
Druglikeness : -3.5595 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.41015 |
Molecular Complexity : 0.6766 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
2 Click to Load Molecule - (1R,2R)-5-Methyl-1,2,3,6-tetrahydro[1,1'-biphenyl]-2-carbaldehyde
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