Chemical : (2-Methoxy-2-oxoethoxy)acetic acid--ammonia (1/1)
Casrn : 63449-56-9 |
MolName : (2-Methoxy-2-oxoethoxy)acetic acid--ammonia (1/1) |
MolecularFormula : C5H8O5.H3N |
Smiles : COC(COCC(O)=O)=O.N |
InChI : InChI=1S/C5H8O5.H3N/c1-9-5(8)3-10-2-4(6)7;/h2-3H2,1H3,(H,6,7);1H3 |
InChIK : PCGSSWWXZCEXJY-UHFFFAOYSA-N |
CanonicalSyTyLFy : de9b90f1dac61bc9 |
TotalMolweight : 165.144 |
Molweight : 148.114 |
MonoisotopicMass : 148.037175 |
CLogP : -1.24 |
CLogS : 0.017 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 115.13 |
Relative PSA : 0.51403 |
PolarSurfaceArea : 72.83 |
Druglikeness : -4.7739 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.8 |
Molecula Flexibility : 0.55774 |
Molecular Complexity : 0.54931 |
Fragments : 2 |
Non HAtoms : 10 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 5 |
Sp3Atoms : 6 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |