4-[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]oxy-4-oxobutanoic acid
Formula:C11H9N3O4ClF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
4-[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]oxy-4-oxobutanoic acid is a drug-like molecule.
| MolName | 4-[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]oxy-4-oxobutanoic acid |
| MolecularFormula | C11H9N3O4ClF3 |
| Smiles | N/C(/c(ncc(C(F)(F)F)c1)c1Cl)=N/OC(CCC(O)=O)=O |
| InChI | InChI=1S/C11H9ClF3N3O4/c12-6-3-5(11(13,14)15)4-17-9(6)10(16)18-22-8(21)2-1-7(19)20/h3-4H,1-2H2,(H2,16,18)(H,19,20) |
| InChIK | XKVNQGCOWOVCOI-UHFFFAOYSA-N |
| TotalMolweight | 339.656 |
| Molweight | 339.656 |
| MonoisotopicMass | 339.023368 |
| CLogP | 1.7682 |
| CLogS | -3.124 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 227.76 |
| Relative PSA | 0.38167 |
| PolarSurfaceArea | 114.87 |
| Druglikeness | -12.741 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]oxy-4-oxobutanoic acid | 2 - 4-[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]oxy-4-oxobutanoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off