4-chloro-2-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate
Formula:C17H11N5O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-chloro-2-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate is a drug-like molecule.
| MolName | 4-chloro-2-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate |
| MolecularFormula | C17H11N5O4Cl |
| Smiles | [O-]c(c(/C=N\NC(c1cc(-c2ccccc2)n[nH]1)=O)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C17H12ClN5O4/c18-12-6-11(16(24)15(7-12)23(26)27)9-19-22-17(25)14-8-13(20-21-14)10-4-2-1-3-5-10/h1-9,24H,(H,20,21)(H,22,25)/p-1 |
| InChIK | ZBELFQGCQHJSAN-UHFFFAOYSA-M |
| TotalMolweight | 384.758 |
| Molweight | 384.758 |
| MonoisotopicMass | 384.049957 |
| CLogP | 0.6601 |
| CLogS | -4.996 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 281.7 |
| Relative PSA | 0.37512 |
| PolarSurfaceArea | 139.02 |
| Druglikeness | 0.54525 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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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