4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-nitrophenolate
Formula:C15H10N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-nitrophenolate is a drug-like molecule.
| MolName | 4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-nitrophenolate |
| MolecularFormula | C15H10N3O6 |
| Smiles | [O-]c(ccc(/C=N\NC(c(cc1)cc2c1OCO2)=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C15H11N3O6/c19-12-3-1-9(5-11(12)18(21)22)7-16-17-15(20)10-2-4-13-14(6-10)24-8-23-13/h1-7,19H,8H2,(H,17,20)/p-1 |
| InChIK | BSDLMCLVPFQJAW-UHFFFAOYSA-M |
| TotalMolweight | 328.259 |
| Molweight | 328.259 |
| MonoisotopicMass | 328.056962 |
| CLogP | 0.4677 |
| CLogS | -4.596 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 238.45 |
| Relative PSA | 0.42235 |
| PolarSurfaceArea | 128.8 |
| Druglikeness | -0.93094 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-nitrophenolate | 2 - 4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-nitrophenolate
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