(E)-4-(2-fluoro-5-nitroanilino)-4-oxobut-2-enoate
Formula:C10H6N2O5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(2-fluoro-5-nitroanilino)-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-(2-fluoro-5-nitroanilino)-4-oxobut-2-enoate |
| MolecularFormula | C10H6N2O5F |
| Smiles | [O-]C(/C=C/C(Nc(cc(cc1)[N+]([O-])=O)c1F)=O)=O |
| InChI | InChI=1S/C10H7FN2O5/c11-7-2-1-6(13(17)18)5-8(7)12-9(14)3-4-10(15)16/h1-5H,(H,12,14)(H,15,16)/p-1 |
| InChIK | KAXIYRLTZKRFFW-UHFFFAOYSA-M |
| TotalMolweight | 253.165 |
| Molweight | 253.165 |
| MonoisotopicMass | 253.026076 |
| CLogP | -2.1532 |
| CLogS | -2.519 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 184.27 |
| Relative PSA | 0.4463 |
| PolarSurfaceArea | 115.05 |
| Druglikeness | -6.5355 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (E)-4-(2-fluoro-5-nitroanilino)-4-oxobut-2-enoate | 2 - (E)-4-(2-fluoro-5-nitroanilino)-4-oxobut-2-enoate
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