(3Z,5Z)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one
Formula:C19H14N2O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3Z,5Z)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one is a drug-like molecule.
| MolName | (3Z,5Z)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one |
| MolecularFormula | C19H14N2O7S |
| Smiles | [O-][N+](c1ccc(/C=C(\CS(C/C2=C\c(cc3)ccc3[N+]([O-])=O)(=O)=O)/C2=O)cc1)=O |
| InChI | InChI=1S/C19H14N2O7S/c22-19-15(9-13-1-5-17(6-2-13)20(23)24)11-29(27,28)12-16(19)10-14-3-7-18(8-4-14)21(25)26/h1-10H,11-12H2 |
| InChIK | SSAMIOWVUGBIJK-UHFFFAOYSA-N |
| TotalMolweight | 414.393 |
| Molweight | 414.393 |
| MonoisotopicMass | 414.052173 |
| CLogP | 1.1448 |
| CLogS | -4.75 |
| H Acceptors | 9 |
| TotalSurfaceArea | 290.13 |
| Relative PSA | 0.35315 |
| PolarSurfaceArea | 151.23 |
| Druglikeness | -12.418 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 15 |
| AcidicOxygens | 2 |
| StereoCon |
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