[4-bromo-2-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
Formula:C20H15N2O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C20H15N2O5Br |
| Smiles | O[C@H](C(N/N=C\c(cc(cc1)Br)c1OC(c1ccco1)=O)=O)c1ccccc1 |
| InChI | InChI=1S/C20H15BrN2O5/c21-15-8-9-16(28-20(26)17-7-4-10-27-17)14(11-15)12-22-23-19(25)18(24)13-5-2-1-3-6-13/h1-12,18,24H,(H,23,25)/t18-/m0/s1 |
| InChIK | NDUCKXIMOHIJLN-SFHVURJKSA-N |
| TotalMolweight | 443.252 |
| Molweight | 443.252 |
| MonoisotopicMass | 442.016434 |
| CLogP | 3.474 |
| CLogS | -5.124 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 301.67 |
| Relative PSA | 0.28594 |
| PolarSurfaceArea | 101.13 |
| Druglikeness | 3.3811 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
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1 - [4-bromo-2-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate | 2 - [4-bromo-2-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
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