5-bromo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
Formula:C20H12N3O5Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
5-bromo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide is a drug-like molecule.
| MolName | 5-bromo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide |
| MolecularFormula | C20H12N3O5Br |
| Smiles | [O-][N+](c1cccc(-c2ccc(/C=N\NC(c3cc(cc(cc4)Br)c4o3)=O)o2)c1)=O |
| InChI | InChI=1S/C20H12BrN3O5/c21-14-4-6-18-13(8-14)10-19(29-18)20(25)23-22-11-16-5-7-17(28-16)12-2-1-3-15(9-12)24(26)27/h1-11H,(H,23,25) |
| InChIK | RIMDAIDUJWDMAD-UHFFFAOYSA-N |
| TotalMolweight | 454.235 |
| Molweight | 454.235 |
| MonoisotopicMass | 452.996033 |
| CLogP | 4.4497 |
| CLogS | -7.658 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 303.03 |
| Relative PSA | 0.31235 |
| PolarSurfaceArea | 113.56 |
| Druglikeness | -0.21746 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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