4-bromo-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
Formula:C18H12N3O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-bromo-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]benzamide |
| MolecularFormula | C18H12N3O4Br |
| Smiles | [O-][N+](c(cccc1)c1-c1ccc(/C=N\NC(c(cc2)ccc2Br)=O)o1)=O |
| InChI | InChI=1S/C18H12BrN3O4/c19-13-7-5-12(6-8-13)18(23)21-20-11-14-9-10-17(26-14)15-3-1-2-4-16(15)22(24)25/h1-11H,(H,21,23) |
| InChIK | ZJKYXBRSZJUPLO-UHFFFAOYSA-N |
| TotalMolweight | 414.214 |
| Molweight | 414.214 |
| MonoisotopicMass | 413.001118 |
| CLogP | 3.9441 |
| CLogS | -6.475 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 278.74 |
| Relative PSA | 0.28894 |
| PolarSurfaceArea | 100.42 |
| Druglikeness | -0.40999 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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