(9E)-2,5,7-trinitro-9-(pyridin-2-ylmethylidene)fluorene-4-carboxylic acid
Formula:C20H10N4O8
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(9E)-2,5,7-trinitro-9-(pyridin-2-ylmethylidene)fluorene-4-carboxylic acid is not a drug-like molecule.
| MolName | (9E)-2,5,7-trinitro-9-(pyridin-2-ylmethylidene)fluorene-4-carboxylic acid |
| MolecularFormula | C20H10N4O8 |
| Smiles | [O-][N+](c(cc1/C(/c2cc([N+]([O-])=O)c3)=C\c4ncccc4)cc(C(O)=O)c1-c2c3[N+]([O-])=O)=O |
| InChI | InChI=1S/C20H10N4O8/c25-20(26)16-8-11(22(27)28)6-14-13(5-10-3-1-2-4-21-10)15-7-12(23(29)30)9-17(24(31)32)19(15)18(14)16/h1-9H,(H,25,26) |
| InChIK | DNGCNJSKFFTVGD-UHFFFAOYSA-N |
| TotalMolweight | 434.319 |
| Molweight | 434.319 |
| MonoisotopicMass | 434.049866 |
| CLogP | 1.0743 |
| CLogS | -6.579 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 297.86 |
| Relative PSA | 0.43097 |
| PolarSurfaceArea | 187.65 |
| Druglikeness | -5.5808 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.34375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 4 |
| StereoCon |
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