Chemical : (2S)-2-(~2~H_3_)Methylbutanoic acid
Casrn : 1346617-08-0 |
MolName : (2S)-2-(~2~H_3_)Methylbutanoic acid |
MolecularFormula : C5H7O2D3 |
Smiles : [2H]C([2H])([2H])[C@@H](CC)C(O)=O |
InChI : InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1/i2D3 |
InChIK : WLAMNBDJUVNPJU-ZGUYUIOFSA-N |
CanonicalSyTyLFy : fa6891d5a858b0ff |
TotalMolweight : 105.151 |
Molweight : 105.151 |
MonoisotopicMass : 105.086605 |
CLogP : 0.828 |
CLogS : -1.159 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 88.38 |
Relative PSA : 0.29577 |
PolarSurfaceArea : 37.3 |
Druglikeness : 0.26382 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.5 |
Molecula Flexibility : 0.84706 |
Molecular Complexity : 0.64124 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 5 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |