2-bromo-6-[(Z)-[[(3S)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate
Formula:C20H13N3O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-bromo-6-[(Z)-[[(3S)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-bromo-6-[(Z)-[[(3S)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C20H13N3O6Br |
| Smiles | [O-]c(c(/C=N\NC([C@H]1Oc2cc3ccccc3cc2OC1)=O)cc([N+]([O-])=O)c1)c1Br |
| InChI | InChI=1S/C20H14BrN3O6/c21-15-8-14(24(27)28)5-13(19(15)25)9-22-23-20(26)18-10-29-16-6-11-3-1-2-4-12(11)7-17(16)30-18/h1-9,18,25H,10H2,(H,23,26)/p-1/t18-/m0/s1 |
| InChIK | QGAUCXOJTPDQCB-SFHVURJKSA-M |
| TotalMolweight | 471.242 |
| Molweight | 471.242 |
| MonoisotopicMass | 469.998773 |
| CLogP | 1.818 |
| CLogS | -6.347 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 304.18 |
| Relative PSA | 0.33109 |
| PolarSurfaceArea | 128.8 |
| Druglikeness | -1.935 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-bromo-6-[(Z)-[[(3S)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate | 2 - 2-bromo-6-[(Z)-[[(3S)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate
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