4-nitro-2-[(Z)-[[(3S)-2-oxopiperidine-3-carbonyl]hydrazinylidene]methyl]phenolate
Formula:C13H13N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-nitro-2-[(Z)-[[(3S)-2-oxopiperidine-3-carbonyl]hydrazinylidene]methyl]phenolate is a drug-like molecule.
| MolName | 4-nitro-2-[(Z)-[[(3S)-2-oxopiperidine-3-carbonyl]hydrazinylidene]methyl]phenolate |
| MolecularFormula | C13H13N4O5 |
| Smiles | [O-]c(cc1)c(/C=N\NC([C@@H](CCCN2)C2=O)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C13H14N4O5/c18-11-4-3-9(17(21)22)6-8(11)7-15-16-13(20)10-2-1-5-14-12(10)19/h3-4,6-7,10,18H,1-2,5H2,(H,14,19)(H,16,20)/p-1/t10-/m0/s1 |
| InChIK | VPKPCIZZLTZMBZ-JTQLQIEISA-M |
| TotalMolweight | 305.269 |
| Molweight | 305.269 |
| MonoisotopicMass | 305.088596 |
| CLogP | -1.6171 |
| CLogS | -2.998 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 227.92 |
| Relative PSA | 0.46161 |
| PolarSurfaceArea | 139.44 |
| Druglikeness | -0.78844 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| 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 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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