N-[(E)-[amino-(6-bromo-2-oxochromen-3-yl)methylidene]amino]-3-fluorobenzamide
Formula:C17H11N3O3BrF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(E)-[amino-(6-bromo-2-oxochromen-3-yl)methylidene]amino]-3-fluorobenzamide is a drug-like molecule.
| MolName | N-[(E)-[amino-(6-bromo-2-oxochromen-3-yl)methylidene]amino]-3-fluorobenzamide |
| MolecularFormula | C17H11N3O3BrF |
| Smiles | N/C(/C1=Cc(cc(cc2)Br)c2OC1=O)=N/NC(c1cc(F)ccc1)=O |
| InChI | InChI=1S/C17H11BrFN3O3/c18-11-4-5-14-10(6-11)8-13(17(24)25-14)15(20)21-22-16(23)9-2-1-3-12(19)7-9/h1-8H,(H2,20,21)(H,22,23) |
| InChIK | FVYMVNFALCDHHI-UHFFFAOYSA-N |
| TotalMolweight | 404.194 |
| Molweight | 404.194 |
| MonoisotopicMass | 402.996781 |
| CLogP | 2.6982 |
| CLogS | -4.974 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 257.66 |
| Relative PSA | 0.28844 |
| PolarSurfaceArea | 93.78 |
| Druglikeness | 0.67725 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; acyl-hydrazone |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - N-[(E)-[amino-(6-bromo-2-oxochromen-3-yl)methylidene]amino]-3-fluorobenzamide | 2 - N-[(E)-[amino-(6-bromo-2-oxochromen-3-yl)methylidene]amino]-3-fluorobenzamide
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