Chemical : Potassium but-2-enoate
Casrn : 59471-15-7 |
MolName : Potassium but-2-enoate |
MolecularFormula : K.C4H5O2 |
Smiles : CC=CC([O-])=O.[K+] |
InChI : InChI=1S/C4H6O2.K/c1-2-3-4(5)6;/h2-3H,1H3,(H,5,6);/q;+1/p-1 |
InChIK : PBKKOMFVUUXFIN-UHFFFAOYSA-M |
CanonicalSyTyLFy : 451dfa5e939b9f36 |
TotalMolweight : 124.18 |
Molweight : 85.0817 |
MonoisotopicMass : 85.028955 |
CLogP : -1.7185 |
CLogS : -0.771 |
H Acceptors : 2 |
TotalSurfaceArea : 77.54 |
Relative PSA : 0.35233 |
PolarSurfaceArea : 40.13 |
Druglikeness : -3.3839 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.83333 |
Molecula Flexibility : 0.5495 |
Molecular Complexity : 0.80472 |
Fragments : 2 |
Non HAtoms : 6 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 1 |
Sp3Atoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |