3-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate
Formula:C16H12N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 3-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C16H12N3O6 |
| Smiles | [O-]c(cc1)cc(/C=N\NC([C@@H]2Oc(cccc3)c3OC2)=O)c1[N+]([O-])=O |
| InChI | InChI=1S/C16H13N3O6/c20-11-5-6-12(19(22)23)10(7-11)8-17-18-16(21)15-9-24-13-3-1-2-4-14(13)25-15/h1-8,15,20H,9H2,(H,18,21)/p-1/t15-/m1/s1 |
| InChIK | WMIRAXKQMGOZNU-OAHLLOKOSA-M |
| TotalMolweight | 342.286 |
| Molweight | 342.286 |
| MonoisotopicMass | 342.072612 |
| CLogP | -0.1016 |
| CLogS | -3.907 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 250.95 |
| Relative PSA | 0.40131 |
| PolarSurfaceArea | 128.8 |
| Druglikeness | -0.145 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 - 3-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate | 2 - 3-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-4-nitrophenolate
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