dipotassium;1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonate
Formula:K.K.C14H4N2O14S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
dipotassium;1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonate is not a drug-like molecule.
| MolName | dipotassium;1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonate |
| MolecularFormula | K.K.C14H4N2O14S2 |
| Smiles | [O-][N+](c(c(C(c1c2c([N+]([O-])=O)cc(S([O-])(=O)=O)c1O)=O)c1C2=O)cc(S([O-])(=O)=O)c1O)=O.[K+].[K+] |
| InChI | InChI=1S/C14H6N2O14S2.2K/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)8-4(16(23)24)2-6(32(28,29)30)12(18)10(8)13(7)19;;/h1-2,17-18H,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2 |
| InChIK | VNOPUEBGKMTYRS-UHFFFAOYSA-L |
| TotalMolweight | 566.514 |
| Molweight | 488.318 |
| MonoisotopicMass | 487.910398 |
| CLogP | -6.455 |
| CLogS | -2.27 |
| H Acceptors | 16 |
| H Donors | 2 |
| TotalSurfaceArea | 287.28 |
| Relative PSA | 0.69215 |
| PolarSurfaceArea | 297.4 |
| Druglikeness | -12.403 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.375 |
| Fragments | 3 |
| Non HAtoms | 32 |
| NonCHAtoms | 18 |
| Electronegative Atoms | 18 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 17 |
| AcidicOxygens | 4 |
| StereoCon |
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1 - dipotassium;1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonate | 2 - dipotassium;1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonate
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