[(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] 2,2-dichloroacetate
Formula:C13H11N3O2Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] 2,2-dichloroacetate is a drug-like molecule.
| MolName | [(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] 2,2-dichloroacetate |
| MolecularFormula | C13H11N3O2Cl2 |
| Smiles | N/C(/c1cc(-n2cccc2)ccc1)=N/OC(C(Cl)Cl)=O |
| InChI | InChI=1S/C13H11Cl2N3O2/c14-11(15)13(19)20-17-12(16)9-4-3-5-10(8-9)18-6-1-2-7-18/h1-8,11H,(H2,16,17) |
| InChIK | CEXTWMOEUKUITD-UHFFFAOYSA-N |
| TotalMolweight | 312.155 |
| Molweight | 312.155 |
| MonoisotopicMass | 311.022831 |
| CLogP | 2.4447 |
| CLogS | -5.377 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 224.8 |
| Relative PSA | 0.25218 |
| PolarSurfaceArea | 69.61 |
| Druglikeness | -4.6333 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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