Chemical : Dipotassium 4,4'-((9,10-dihydro-9,10-dioxo-1,4-anthrylene)diimino)bis(toluene-3-sulphonate)
Casrn : 83044-88-6 |
MolName : Dipotassium 4,4'-((9,10-dihydro-9,10-dioxo-1,4-anthrylene)diimino)bis(toluene-3-sulphonate) |
MolecularFormula : K.K.C28H20N2O8S2 |
Smiles : Cc(cc1)cc(S([O-])(=O)=O)c1Nc(ccc(Nc(ccc(C)c1)c1S([O-])(=O)=O)c1C(c2c3cccc2)=O)c1C3=O.[K+].[K+] |
InChI : InChI=1S/C28H22N2O8S2.2K/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2 |
InChIK : TXCQCTVLCCTERK-UHFFFAOYSA-L |
CanonicalSyTyLFy : 1c7efb6e9922b0b6 |
TotalMolweight : 654.801 |
Molweight : 576.605 |
MonoisotopicMass : 576.066108 |
CLogP : -0.1718 |
CLogS : -5.786 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 394.2 |
Relative PSA : 0.34176 |
PolarSurfaceArea : 189.36 |
Druglikeness : -11.228 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.4 |
Molecula Flexibility : 0.3286 |
Molecular Complexity : 0.99582 |
Fragments : 3 |
Non HAtoms : 40 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 6 |
Symmetricatoms : 21 |
Amines : 2 |
Aromatic Amines : 2 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
2 Click to Load Molecule - Dipotassium 4,4'-((9,10-dihydro-9,10-dioxo-1,4-anthrylene)diimino)bis(toluene-3-sulphonate)
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