[4-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
Formula:C22H17N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C22H17N2O4Br |
| Smiles | O[C@H](C(N/N=C\c(cc1)ccc1OC(c(cc1)ccc1Br)=O)=O)c1ccccc1 |
| InChI | InChI=1S/C22H17BrN2O4/c23-18-10-8-17(9-11-18)22(28)29-19-12-6-15(7-13-19)14-24-25-21(27)20(26)16-4-2-1-3-5-16/h1-14,20,26H,(H,25,27)/t20-/m0/s1 |
| InChIK | KRARDTQYPNEEJK-FQEVSTJZSA-N |
| TotalMolweight | 453.291 |
| Molweight | 453.291 |
| MonoisotopicMass | 452.037169 |
| CLogP | 4.2853 |
| CLogS | -5.442 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 311.98 |
| Relative PSA | 0.23126 |
| PolarSurfaceArea | 87.99 |
| Druglikeness | 3.0993 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [4-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate | 2 - [4-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
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