[2-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
Formula:C21H13N3O5Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [2-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C21H13N3O5Cl2 |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc1c(/C=N\NC(c(ccc(Cl)c2)c2Cl)=O)cccc1)=O)=O |
| InChI | InChI=1S/C21H13Cl2N3O5/c22-15-7-10-17(18(23)11-15)20(27)25-24-12-14-3-1-2-4-19(14)31-21(28)13-5-8-16(9-6-13)26(29)30/h1-12H,(H,25,27) |
| InChIK | GEGUBDHUXLCJLJ-UHFFFAOYSA-N |
| TotalMolweight | 458.256 |
| Molweight | 458.256 |
| MonoisotopicMass | 457.023226 |
| CLogP | 4.9225 |
| CLogS | -7.123 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 329.01 |
| Relative PSA | 0.27194 |
| PolarSurfaceArea | 113.58 |
| Druglikeness | -1.0349 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate | 2 - [2-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
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