[(E)-[amino(pyridin-3-yl)methylidene]amino] 2,4-dichlorobenzoate
Formula:C13H9N3O2Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino(pyridin-3-yl)methylidene]amino] 2,4-dichlorobenzoate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-3-yl)methylidene]amino] 2,4-dichlorobenzoate |
| MolecularFormula | C13H9N3O2Cl2 |
| Smiles | N/C(/c1cnccc1)=N/OC(c(ccc(Cl)c1)c1Cl)=O |
| InChI | InChI=1S/C13H9Cl2N3O2/c14-9-3-4-10(11(15)6-9)13(19)20-18-12(16)8-2-1-5-17-7-8/h1-7H,(H2,16,18) |
| InChIK | PIFGSBQFZNSNKP-UHFFFAOYSA-N |
| TotalMolweight | 310.139 |
| Molweight | 310.139 |
| MonoisotopicMass | 309.007181 |
| CLogP | 3.2832 |
| CLogS | -4.213 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 221.86 |
| Relative PSA | 0.274 |
| PolarSurfaceArea | 77.57 |
| Druglikeness | -2.6601 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino(pyridin-3-yl)methylidene]amino] 2,4-dichlorobenzoate | 2 - [(E)-[amino(pyridin-3-yl)methylidene]amino] 2,4-dichlorobenzoate
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