[4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
Formula:C23H13N4O7F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate is not a drug-like molecule.
| MolName | [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate |
| MolecularFormula | C23H13N4O7F |
| Smiles | N#C/C(/C(Nc(cc(cc1)[N+]([O-])=O)c1F)=O)=C\c(cc1)ccc1OC(c(cccc1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C23H13FN4O7/c24-19-10-7-16(27(31)32)12-20(19)26-22(29)15(13-25)11-14-5-8-17(9-6-14)35-23(30)18-3-1-2-4-21(18)28(33)34/h1-12H,(H,26,29) |
| InChIK | IASMZBZGOBUCND-UHFFFAOYSA-N |
| TotalMolweight | 476.375 |
| Molweight | 476.375 |
| MonoisotopicMass | 476.076829 |
| CLogP | 2.6764 |
| CLogS | -6.474 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 349.85 |
| Relative PSA | 0.34855 |
| PolarSurfaceArea | 170.83 |
| Druglikeness | -8.2014 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate | 2 - [4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
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