Chemical : Methanesulfonic acid, (3,5-dihydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)phenoxy)-, monopotassium salt
Casrn : 61315-79-5 |
MolName : Methanesulfonic acid, (3,5-dihydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)phenoxy)-, monopotassium salt |
MolecularFormula : K.C17H17O9S |
Smiles : COc(ccc(CCC(c(c(O)cc(OCS([O-])(=O)=O)c1)c1O)=O)c1)c1O.[K+] |
InChI : InChI=1S/C17H18O9S.K/c1-25-16-5-3-10(6-13(16)19)2-4-12(18)17-14(20)7-11(8-15(17)21)26-9-27(22,23)24;/h3,5-8,19-21H,2,4,9H2,1H3,(H,22,23,24);/q;+1/p-1 |
InChIK : JQJWYEUZAOTVID-UHFFFAOYSA-M |
CanonicalSyTyLFy : d0d0b568155e45f2 |
TotalMolweight : 436.477 |
Molweight : 397.379 |
MonoisotopicMass : 397.05933 |
CLogP : -1.0575 |
CLogS : -2.945 |
H Acceptors : 9 |
H Donors : 3 |
TotalSurfaceArea : 279.47 |
Relative PSA : 0.41221 |
PolarSurfaceArea : 161.8 |
Druglikeness : -5.4473 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.62963 |
Molecula Flexibility : 0.58393 |
Molecular Complexity : 0.76113 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 8 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
2 Click to Load Molecule - Methanesulfonic acid, (3,5-dihydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)phenoxy)-, monopotassium salt
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