4-chloro-2-nitro-6-[(Z)-[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenolate
Formula:C21H12N4O4ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
4-chloro-2-nitro-6-[(Z)-[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenolate is a drug-like molecule.
| MolName | 4-chloro-2-nitro-6-[(Z)-[(2-thiophen-2-ylquinoline-4-carbonyl)hydrazinylidene]methyl]phenolate |
| MolecularFormula | C21H12N4O4ClS |
| Smiles | [O-]c(c(/C=N\NC(c1cc(-c2cccs2)nc2ccccc12)=O)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C21H13ClN4O4S/c22-13-8-12(20(27)18(9-13)26(29)30)11-23-25-21(28)15-10-17(19-6-3-7-31-19)24-16-5-2-1-4-14(15)16/h1-11,27H,(H,25,28)/p-1 |
| InChIK | LLOYBWMNRPDZCX-UHFFFAOYSA-M |
| TotalMolweight | 451.869 |
| Molweight | 451.869 |
| MonoisotopicMass | 451.026778 |
| CLogP | 3.052 |
| CLogS | -7.026 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 322.67 |
| Relative PSA | 0.34723 |
| PolarSurfaceArea | 151.47 |
| Druglikeness | 0.90429 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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