[1-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate
Formula:C29H20N4O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[1-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate is not a drug-like molecule.
| MolName | [1-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate |
| MolecularFormula | C29H20N4O5 |
| Smiles | [O-][N+](c1cc(C(Oc2c(/C=N\NC(c(cccc3)c3-n3cccc3)=O)c3ccccc3cc2)=O)ccc1)=O |
| InChI | InChI=1S/C29H20N4O5/c34-28(24-12-3-4-13-26(24)32-16-5-6-17-32)31-30-19-25-23-11-2-1-8-20(23)14-15-27(25)38-29(35)21-9-7-10-22(18-21)33(36)37/h1-19H,(H,31,34) |
| InChIK | FNJSPNKSXPARHW-UHFFFAOYSA-N |
| TotalMolweight | 504.501 |
| Molweight | 504.501 |
| MonoisotopicMass | 504.143371 |
| CLogP | 5.0898 |
| CLogS | -9.57 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 381.73 |
| Relative PSA | 0.25238 |
| PolarSurfaceArea | 118.51 |
| Druglikeness | -0.33167 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.47368 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [1-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate | 2 - [1-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate
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