[4-bromo-2-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
Formula:C26H18N3O5Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[4-bromo-2-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C26H18N3O5Br |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc(cc1)c(/C=N\NC(Cc2cccc3ccccc23)=O)cc1Br)=O)=O |
| InChI | InChI=1S/C26H18BrN3O5/c27-21-10-13-24(35-26(32)18-8-11-22(12-9-18)30(33)34)20(14-21)16-28-29-25(31)15-19-6-3-5-17-4-1-2-7-23(17)19/h1-14,16H,15H2,(H,29,31) |
| InChIK | OWGQHLLSLMXYMB-UHFFFAOYSA-N |
| TotalMolweight | 532.349 |
| Molweight | 532.349 |
| MonoisotopicMass | 531.042983 |
| CLogP | 5.6282 |
| CLogS | -8.056 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 365.16 |
| Relative PSA | 0.24502 |
| PolarSurfaceArea | 113.58 |
| Druglikeness | -2.8176 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate | 2 - [4-bromo-2-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
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