4-bromo-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
Formula:C18H11N3O4BrCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-bromo-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide |
| MolecularFormula | C18H11N3O4BrCl |
| Smiles | [O-][N+](c(cc(cc1)-c2ccc(/C=N\NC(c(cc3)ccc3Br)=O)o2)c1Cl)=O |
| InChI | InChI=1S/C18H11BrClN3O4/c19-13-4-1-11(2-5-13)18(24)22-21-10-14-6-8-17(27-14)12-3-7-15(20)16(9-12)23(25)26/h1-10H,(H,22,24) |
| InChIK | LPKFHAJUJPGJFJ-UHFFFAOYSA-N |
| TotalMolweight | 448.659 |
| Molweight | 448.659 |
| MonoisotopicMass | 446.962145 |
| CLogP | 4.5501 |
| CLogS | -7.211 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 294.16 |
| Relative PSA | 0.2738 |
| PolarSurfaceArea | 100.42 |
| Druglikeness | -0.37626 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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