[(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] 2,6-difluorobenzoate
Formula:C18H13N3O2F2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] 2,6-difluorobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-pyrrol-1-ylphenyl)methylidene]amino] 2,6-difluorobenzoate |
| MolecularFormula | C18H13N3O2F2 |
| Smiles | N/C(/c1cc(-n2cccc2)ccc1)=N/OC(c(c(F)ccc1)c1F)=O |
| InChI | InChI=1S/C18H13F2N3O2/c19-14-7-4-8-15(20)16(14)18(24)25-22-17(21)12-5-3-6-13(11-12)23-9-1-2-10-23/h1-11H,(H2,21,22) |
| InChIK | SXINKFYGHVFZRA-UHFFFAOYSA-N |
| TotalMolweight | 341.316 |
| Molweight | 341.316 |
| MonoisotopicMass | 341.097583 |
| CLogP | 3.4586 |
| CLogS | -6.477 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 253.92 |
| Relative PSA | 0.22326 |
| PolarSurfaceArea | 69.61 |
| Druglikeness | -2.8065 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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