5-nitro-2-[(E)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonic acid
Formula:C14H8N2O10S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
5-nitro-2-[(E)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonic acid is not a drug-like molecule.
| MolName | 5-nitro-2-[(E)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonic acid |
| MolecularFormula | C14H8N2O10S2 |
| Smiles | [O-][N+](c(cc1)cc(S(O2)(=O)=O)c1/C2=C\c(ccc([N+]([O-])=O)c1)c1S(O)(=O)=O)=O |
| InChI | InChI=1S/C14H8N2O10S2/c17-15(18)9-2-1-8(13(6-9)27(21,22)23)5-12-11-4-3-10(16(19)20)7-14(11)28(24,25)26-12/h1-7H,(H,21,22,23) |
| InChIK | ICNJBHQZQOCKHT-UHFFFAOYSA-N |
| TotalMolweight | 428.354 |
| Molweight | 428.354 |
| MonoisotopicMass | 427.962038 |
| CLogP | -1.1669 |
| CLogS | -2.325 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 265.08 |
| Relative PSA | 0.53229 |
| PolarSurfaceArea | 206.14 |
| Druglikeness | -8.7911 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | alkyl sulfonate/sulfate type; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - 5-nitro-2-[(E)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonic acid | 2 - 5-nitro-2-[(E)-(6-nitro-1,1-dioxo-2,1lambda6-benzoxathiol-3-ylidene)methyl]benzenesulfonic acid
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