5-bromo-N-[(Z)-[4-(5-nitropyridin-2-yl)oxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
Formula:C21H13N4O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
5-bromo-N-[(Z)-[4-(5-nitropyridin-2-yl)oxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is a drug-like molecule.
| MolName | 5-bromo-N-[(Z)-[4-(5-nitropyridin-2-yl)oxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide |
| MolecularFormula | C21H13N4O5Br |
| Smiles | [O-][N+](c(cc1)cnc1Oc1ccc(/C=N\NC(c2cc(cc(cc3)Br)c3o2)=O)cc1)=O |
| InChI | InChI=1S/C21H13BrN4O5/c22-15-3-7-18-14(9-15)10-19(31-18)21(27)25-24-11-13-1-5-17(6-2-13)30-20-8-4-16(12-23-20)26(28)29/h1-12H,(H,25,27) |
| InChIK | XAOLUGSOPSMAIK-UHFFFAOYSA-N |
| TotalMolweight | 481.261 |
| Molweight | 481.261 |
| MonoisotopicMass | 480.006932 |
| CLogP | 4.2569 |
| CLogS | -8.225 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 322.1 |
| Relative PSA | 0.31515 |
| PolarSurfaceArea | 122.54 |
| Druglikeness | -2.1848 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67742 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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