Chemical : Potassium 4-{[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy}-4-oxobutanoate
Casrn : 62052-53-3 |
MolName : Potassium 4-{[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy}-4-oxobutanoate |
MolecularFormula : K.C14H17O8S2 |
Smiles : CCOC(C(C(OCC)=O)=C(SC1)SC1OC(CCC([O-])=O)=O)=O.[K+] |
InChI : InChI=1S/C14H18O8S2.K/c1-3-20-12(18)11(13(19)21-4-2)14-23-7-10(24-14)22-9(17)6-5-8(15)16;/h10H,3-7H2,1-2H3,(H,15,16);/q;+1/p-1/t10-;/m0./s1 |
InChIK : UQMQPUIABQCXCE-PPHPATTJSA-M |
CanonicalSyTyLFy : 5e2701a6a7c0833 |
TotalMolweight : 416.511 |
Molweight : 377.413 |
MonoisotopicMass : 377.036485 |
CLogP : 0.6224 |
CLogS : -2.177 |
H Acceptors : 8 |
TotalSurfaceArea : 272.25 |
Relative PSA : 0.48272 |
PolarSurfaceArea : 169.63 |
Druglikeness : -20.274 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polar activated DB; twice activa |
Shape Index : 0.58333 |
Molecula Flexibility : 0.5545 |
Molecular Complexity : 0.76657 |
Fragments : 2 |
Non HAtoms : 24 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 11 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 14 |
Symmetricatoms : 5 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
2 Click to Load Molecule - Potassium 4-{[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3-dithiolan-4-yl]oxy}-4-oxobutanoate
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