Chemical : (2R,7S)-Tridecane-2,7-diol
Casrn : 705266-50-8 |
MolName : (2R,7S)-Tridecane-2,7-diol |
MolecularFormula : C13H28O2 |
Smiles : CCCCCC[C@@H](CCCC[C@@H](C)O)O |
InChI : InChI=1S/C13H28O2/c1-3-4-5-6-10-13(15)11-8-7-9-12(2)14/h12-15H,3-11H2,1-2H3/t12-,13+/m1/s1 |
InChIK : JONLMTCVVDGVKG-OLZOCXBDSA-N |
CanonicalSyTyLFy : 93b378d9ea792d14 |
TotalMolweight : 216.363 |
Molweight : 216.363 |
MonoisotopicMass : 216.20893 |
CLogP : 3.932 |
CLogS : -3.156 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 199.56 |
Relative PSA : 0.13129 |
PolarSurfaceArea : 40.46 |
Druglikeness : -22.644 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.86667 |
Molecula Flexibility : 0.60514 |
Molecular Complexity : 0.38686 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 10 |
Sp3Atoms : 15 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |