(E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoic acid
Formula:C10H7NO3ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoic acid |
| MolecularFormula | C10H7NO3ClF |
| Smiles | OC(/C=C/C(Nc(cc1)cc(Cl)c1F)=O)=O |
| InChI | InChI=1S/C10H7ClFNO3/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16) |
| InChIK | GGEYZZMFXUDNSC-UHFFFAOYSA-N |
| TotalMolweight | 243.621 |
| Molweight | 243.621 |
| MonoisotopicMass | 243.009849 |
| CLogP | 1.4504 |
| CLogS | -2.795 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 174.84 |
| Relative PSA | 0.28964 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | -0.13974 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6875 |
| 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 |
Click to Load Molecule:
1 - (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoic acid | 2 - (E)-4-(3-chloro-4-fluoroanilino)-4-oxobut-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off