[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
Formula:C14H11N3O3Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate |
| MolecularFormula | C14H11N3O3Cl2 |
| Smiles | N/C(/c1ccncc1)=N/OC(COc(ccc(Cl)c1)c1Cl)=O |
| InChI | InChI=1S/C14H11Cl2N3O3/c15-10-1-2-12(11(16)7-10)21-8-13(20)22-19-14(17)9-3-5-18-6-4-9/h1-7H,8H2,(H2,17,19) |
| InChIK | BASBQIGGWCBWLL-UHFFFAOYSA-N |
| TotalMolweight | 340.165 |
| Molweight | 340.165 |
| MonoisotopicMass | 339.017746 |
| CLogP | 2.8581 |
| CLogS | -3.993 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 245.62 |
| Relative PSA | 0.28821 |
| PolarSurfaceArea | 86.8 |
| Druglikeness | -2.5475 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate | 2 - [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
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