Chemical : 2-Butynedioic acid, monopotassium salt
Casrn : 928-04-1 |
MolName : 2-Butynedioic acid, monopotassium salt |
MolecularFormula : K.C4HO4 |
Smiles : [O-]C(C#CC(O)=O)=O.[K+] |
InChI : InChI=1S/C4H2O4.K/c5-3(6)1-2-4(7)8;/h(H,5,6)(H,7,8);/q;+1/p-1 |
InChIK : KLLYWRUTRAFSJT-UHFFFAOYSA-M |
CanonicalSyTyLFy : c0f795b9fe19c21c |
TotalMolweight : 152.146 |
Molweight : 113.048 |
MonoisotopicMass : 112.987485 |
CLogP : -3.1104 |
CLogS : -2.12 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 92.68 |
Relative PSA : 0.57682 |
PolarSurfaceArea : 77.43 |
Druglikeness : -10.004 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.42946 |
Molecular Complexity : 0.64864 |
Fragments : 2 |
Non HAtoms : 8 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Sp3Atoms : 2 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |