Chemical : (2E)-2-hydroxypenta-2,4-dienoic acid
Casrn : 159694-16-3 |
MolName : (2E)-2-hydroxypenta-2,4-dienoic acid |
MolecularFormula : C5H6O3 |
Smiles : C=C/C=C(\C(O)=O)/O |
InChI : InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8) |
InChIK : VHTQQDXPNUTMNB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 364b385ce6eb15f |
TotalMolweight : 114.1 |
Molweight : 114.1 |
MonoisotopicMass : 114.031695 |
CLogP : 0.4597 |
CLogS : -0.911 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 93.2 |
Relative PSA : 0.42103 |
PolarSurfaceArea : 57.53 |
Druglikeness : -3.9666 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.42388 |
Molecular Complexity : 0.73241 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Sp3Atoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |