5-[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]oxy-5-oxopentanoic acid
Formula:C12H11N3O4ClF3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
5-[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]oxy-5-oxopentanoic acid is a drug-like molecule.
| MolName | 5-[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]oxy-5-oxopentanoic acid |
| MolecularFormula | C12H11N3O4ClF3 |
| Smiles | N/C(/c(ncc(C(F)(F)F)c1)c1Cl)=N/OC(CCCC(O)=O)=O |
| InChI | InChI=1S/C12H11ClF3N3O4/c13-7-4-6(12(14,15)16)5-18-10(7)11(17)19-23-9(22)3-1-2-8(20)21/h4-5H,1-3H2,(H2,17,19)(H,20,21) |
| InChIK | CKLLQGPXGIKQDN-UHFFFAOYSA-N |
| TotalMolweight | 353.683 |
| Molweight | 353.683 |
| MonoisotopicMass | 353.039018 |
| CLogP | 2.2226 |
| CLogS | -3.394 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 241.52 |
| Relative PSA | 0.35993 |
| PolarSurfaceArea | 114.87 |
| Druglikeness | -19.34 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]oxy-5-oxopentanoic acid | 2 - 5-[(E)-[amino-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylidene]amino]oxy-5-oxopentanoic acid
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