4-nitro-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenolate
Formula:C12H8N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenolate is a drug-like molecule.
| MolName | 4-nitro-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenolate |
| MolecularFormula | C12H8N5O4 |
| Smiles | [O-]c(cc1)c(/C=N\NC(c2nccnc2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C12H9N5O4/c18-11-2-1-9(17(20)21)5-8(11)6-15-16-12(19)10-7-13-3-4-14-10/h1-7,18H,(H,16,19)/p-1 |
| InChIK | LYRLJLOOHZEFCL-UHFFFAOYSA-M |
| TotalMolweight | 286.227 |
| Molweight | 286.227 |
| MonoisotopicMass | 286.05763 |
| CLogP | -1.5915 |
| CLogS | -2.319 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 215.71 |
| Relative PSA | 0.47587 |
| PolarSurfaceArea | 136.12 |
| Druglikeness | -0.78017 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-nitro-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenolate | 2 - 4-nitro-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenolate
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