4-nitro-2-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate
Formula:C17H12N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-2-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate is a drug-like molecule.
| MolName | 4-nitro-2-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate |
| MolecularFormula | C17H12N5O4 |
| Smiles | [O-]c(cc1)c(/C=N\NC(c2cc(-c3ccccc3)n[nH]2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C17H13N5O4/c23-16-7-6-13(22(25)26)8-12(16)10-18-21-17(24)15-9-14(19-20-15)11-4-2-1-3-5-11/h1-10,23H,(H,19,20)(H,21,24)/p-1 |
| InChIK | MZWPFYXEGCXONZ-UHFFFAOYSA-M |
| TotalMolweight | 350.313 |
| Molweight | 350.313 |
| MonoisotopicMass | 350.08893 |
| CLogP | 0.0541 |
| CLogS | -4.26 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 266.28 |
| Relative PSA | 0.39684 |
| PolarSurfaceArea | 139.02 |
| Druglikeness | 0.50904 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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