(9E)-9-[(2-hydroxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid
Formula:C21H11N3O9
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(9E)-9-[(2-hydroxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid is not a drug-like molecule.
| MolName | (9E)-9-[(2-hydroxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid |
| MolecularFormula | C21H11N3O9 |
| Smiles | [O-][N+](c(cc1/C(/c2cc([N+]([O-])=O)c3)=C\c(cccc4)c4O)cc(C(O)=O)c1-c2c3[N+]([O-])=O)=O |
| InChI | InChI=1S/C21H11N3O9/c25-18-4-2-1-3-10(18)5-13-14-6-11(22(28)29)8-16(21(26)27)19(14)20-15(13)7-12(23(30)31)9-17(20)24(32)33/h1-9,25H,(H,26,27) |
| InChIK | CIXWYUGIXWIQPP-UHFFFAOYSA-N |
| TotalMolweight | 449.33 |
| Molweight | 449.33 |
| MonoisotopicMass | 449.049532 |
| CLogP | 1.6755 |
| CLogS | -7.054 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 305.45 |
| Relative PSA | 0.42724 |
| PolarSurfaceArea | 194.99 |
| Druglikeness | -5.79 |
| 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 | 5 |
| AcidicOxygens | 4 |
| StereoCon |
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