[2-bromo-6-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
Formula:C24H16N3O6Br
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[2-bromo-6-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate is not a drug-like molecule.
| MolName | [2-bromo-6-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate |
| MolecularFormula | C24H16N3O6Br |
| Smiles | [O-][N+](c(cc1/C=N\NC(Cc2cccc3ccccc23)=O)cc(Br)c1OC(c1ccco1)=O)=O |
| InChI | InChI=1S/C24H16BrN3O6/c25-20-13-18(28(31)32)11-17(23(20)34-24(30)21-9-4-10-33-21)14-26-27-22(29)12-16-7-3-6-15-5-1-2-8-19(15)16/h1-11,13-14H,12H2,(H,27,29) |
| InChIK | JDXDTQSSLFBHFR-UHFFFAOYSA-N |
| TotalMolweight | 522.31 |
| Molweight | 522.31 |
| MonoisotopicMass | 521.022248 |
| CLogP | 4.8169 |
| CLogS | -7.738 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 354.85 |
| Relative PSA | 0.2919 |
| PolarSurfaceArea | 126.72 |
| Druglikeness | -2.4738 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-bromo-6-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate | 2 - [2-bromo-6-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
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