[(E)-[amino(pyridin-4-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
Formula:C16H15N3O3Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[(E)-[amino(pyridin-4-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-4-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate |
| MolecularFormula | C16H15N3O3Cl2 |
| Smiles | N/C(/c1ccncc1)=N/OC(CCCOc(ccc(Cl)c1)c1Cl)=O |
| InChI | InChI=1S/C16H15Cl2N3O3/c17-12-3-4-14(13(18)10-12)23-9-1-2-15(22)24-21-16(19)11-5-7-20-8-6-11/h3-8,10H,1-2,9H2,(H2,19,21) |
| InChIK | PFNYRSXPOORDMA-UHFFFAOYSA-N |
| TotalMolweight | 368.219 |
| Molweight | 368.219 |
| MonoisotopicMass | 367.049046 |
| CLogP | 3.7669 |
| CLogS | -4.533 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 273.14 |
| Relative PSA | 0.25917 |
| PolarSurfaceArea | 86.8 |
| Druglikeness | -8.7293 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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