Chemical : (2R)-Oxane-2-carboxylic acid
Casrn : 105499-34-1 |
MolName : (2R)-Oxane-2-carboxylic acid |
MolecularFormula : C6H10O3 |
Smiles : OC([C@@H]1OCCCC1)=O |
InChI : InChI=1S/C6H10O3/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H,7,8)/t5-/m1/s1 |
InChIK : MQAYFGXOFCEZRW-RXMQYKEDSA-N |
CanonicalSyTyLFy : 8ddf7908a5305d0e |
TotalMolweight : 130.142 |
Molweight : 130.142 |
MonoisotopicMass : 130.062995 |
CLogP : -0.0636 |
CLogS : -1.114 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 101.64 |
Relative PSA : 0.35557 |
PolarSurfaceArea : 46.53 |
Druglikeness : -7.7401 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.4245 |
Molecular Complexity : 0.72259 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |