Chemical : (2S)-2-(Benzyloxy)butanal
Casrn : 80928-04-7 |
MolName : (2S)-2-(Benzyloxy)butanal |
MolecularFormula : C11H14O2 |
Smiles : CC[C@@H](C=O)OCc1ccccc1 |
InChI : InChI=1S/C11H14O2/c1-2-11(8-12)13-9-10-6-4-3-5-7-10/h3-8,11H,2,9H2,1H3/t11-/m0/s1 |
InChIK : YTXIEUATJGWTOC-NSHDSACASA-N |
CanonicalSyTyLFy : 1a51370ee1d2fb59 |
TotalMolweight : 178.23 |
Molweight : 178.23 |
MonoisotopicMass : 178.09938 |
CLogP : 1.5712 |
CLogS : -2.284 |
H Acceptors : 2 |
TotalSurfaceArea : 155.08 |
Relative PSA : 0.14857 |
PolarSurfaceArea : 26.3 |
Druglikeness : -2.9763 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.61142 |
Molecular Complexity : 0.49074 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |