2-nitro-4-[(Z)-(3-piperidin-1-ium-1-ylpropanoylhydrazinylidene)methyl]phenolate
Formula:C15H20N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-nitro-4-[(Z)-(3-piperidin-1-ium-1-ylpropanoylhydrazinylidene)methyl]phenolate is a drug-like molecule.
| MolName | 2-nitro-4-[(Z)-(3-piperidin-1-ium-1-ylpropanoylhydrazinylidene)methyl]phenolate |
| MolecularFormula | C15H20N4O4 |
| Smiles | [O-]c(ccc(/C=N\NC(CC[NH+]1CCCCC1)=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C15H20N4O4/c20-14-5-4-12(10-13(14)19(22)23)11-16-17-15(21)6-9-18-7-2-1-3-8-18/h4-5,10-11,20H,1-3,6-9H2,(H,17,21) |
| InChIK | JDSCADCMEPQNQU-UHFFFAOYSA-N |
| TotalMolweight | 320.348 |
| Molweight | 320.348 |
| MonoisotopicMass | 320.148456 |
| CLogP | -1.0015 |
| CLogS | -3.064 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 265.59 |
| Relative PSA | 0.37012 |
| PolarSurfaceArea | 114.78 |
| Druglikeness | -3.7359 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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