(9E)-9-[(2-chlorophenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid
Formula:C21H10N3O8Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(9E)-9-[(2-chlorophenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid is not a drug-like molecule.
| MolName | (9E)-9-[(2-chlorophenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid |
| MolecularFormula | C21H10N3O8Cl |
| Smiles | [O-][N+](c1cc(/C(/c2c-3c([N+]([O-])=O)cc([N+]([O-])=O)c2)=C\c(cccc2)c2Cl)c3c(C(O)=O)c1)=O |
| InChI | InChI=1S/C21H10ClN3O8/c22-17-4-2-1-3-10(17)5-13-14-6-11(23(28)29)8-16(21(26)27)19(14)20-15(13)7-12(24(30)31)9-18(20)25(32)33/h1-9H,(H,26,27) |
| InChIK | DCZHSZOXXHOBCX-UHFFFAOYSA-N |
| TotalMolweight | 467.776 |
| Molweight | 467.776 |
| MonoisotopicMass | 467.015644 |
| CLogP | 2.6272 |
| CLogS | -8.086 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 314.52 |
| Relative PSA | 0.37327 |
| PolarSurfaceArea | 174.76 |
| Druglikeness | -5.6633 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.33333 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| AcidicOxygens | 4 |
| StereoCon |
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