(E)-4-(2,5-difluoroanilino)-4-oxobut-2-enoic acid
Formula:C10H7NO3F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(2,5-difluoroanilino)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(2,5-difluoroanilino)-4-oxobut-2-enoic acid |
| MolecularFormula | C10H7NO3F2 |
| Smiles | OC(/C=C/C(Nc(cc(cc1)F)c1F)=O)=O |
| InChI | InChI=1S/C10H7F2NO3/c11-6-1-2-7(12)8(5-6)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16) |
| InChIK | YQOSOCNBRLVPKD-UHFFFAOYSA-N |
| TotalMolweight | 227.166 |
| Molweight | 227.166 |
| MonoisotopicMass | 227.0394 |
| CLogP | 0.9452 |
| CLogS | -2.373 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 165.77 |
| Relative PSA | 0.30548 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | -0.20225 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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