(9E)-9-(furan-2-ylmethylidene)-2,5,7-trinitrofluorene-4-carboxylic acid
Formula:C19H9N3O9
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(9E)-9-(furan-2-ylmethylidene)-2,5,7-trinitrofluorene-4-carboxylic acid is not a drug-like molecule.
| MolName | (9E)-9-(furan-2-ylmethylidene)-2,5,7-trinitrofluorene-4-carboxylic acid |
| MolecularFormula | C19H9N3O9 |
| Smiles | [O-][N+](c(cc1/C(/c2cc([N+]([O-])=O)c3)=C\c4ccco4)cc(C(O)=O)c1-c2c3[N+]([O-])=O)=O |
| InChI | InChI=1S/C19H9N3O9/c23-19(24)15-6-9(20(25)26)4-13-12(8-11-2-1-3-31-11)14-5-10(21(27)28)7-16(22(29)30)18(14)17(13)15/h1-8H,(H,23,24) |
| InChIK | FWSADBXJGCAORB-UHFFFAOYSA-N |
| TotalMolweight | 423.292 |
| Molweight | 423.292 |
| MonoisotopicMass | 423.033882 |
| CLogP | 1.2099 |
| CLogS | -7.032 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 288.79 |
| Relative PSA | 0.45538 |
| PolarSurfaceArea | 187.9 |
| Druglikeness | -5.6815 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.35484 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| AcidicOxygens | 4 |
| StereoCon |
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