2-bromo-6-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate
Formula:C16H11N3O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-bromo-6-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-bromo-6-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C16H11N3O6Br |
| Smiles | [O-]c(c(/C=N\NC([C@H]1Oc(cccc2)c2OC1)=O)cc([N+]([O-])=O)c1)c1Br |
| InChI | InChI=1S/C16H12BrN3O6/c17-11-6-10(20(23)24)5-9(15(11)21)7-18-19-16(22)14-8-25-12-3-1-2-4-13(12)26-14/h1-7,14,21H,8H2,(H,19,22)/p-1/t14-/m0/s1 |
| InChIK | DBYNHDUFIGYRSS-AWEZNQCLSA-M |
| TotalMolweight | 421.182 |
| Molweight | 421.182 |
| MonoisotopicMass | 419.983123 |
| CLogP | 0.6236 |
| CLogS | -4.741 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 269.58 |
| Relative PSA | 0.37358 |
| 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 | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-bromo-6-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate | 2 - 2-bromo-6-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate
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