4-nitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]benzene-1,3-diolate
Formula:C13H8N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]benzene-1,3-diolate is a drug-like molecule.
| MolName | 4-nitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]benzene-1,3-diolate |
| MolecularFormula | C13H8N4O5 |
| Smiles | [O-]c(c(/C=N\NC(c1cnccc1)=O)c1)cc([O-])c1[N+]([O-])=O |
| InChI | InChI=1S/C13H10N4O5/c18-11-5-12(19)10(17(21)22)4-9(11)7-15-16-13(20)8-2-1-3-14-6-8/h1-7,18-19H,(H,16,20)/p-2 |
| InChIK | TTWCVJSKGBWXTP-UHFFFAOYSA-L |
| TotalMolweight | 300.23 |
| Molweight | 300.23 |
| MonoisotopicMass | 300.049471 |
| CLogP | -2.5683 |
| CLogS | -2.794 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 224.48 |
| Relative PSA | 0.47202 |
| PolarSurfaceArea | 146.29 |
| Druglikeness | -0.78017 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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