2-[(Z)-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
Formula:C16H8N3O4ClFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C16H8N3O4ClFS |
| Smiles | [O-]c(cc1)c(/C=N\NC(c(sc2c3ccc(F)c2)c3Cl)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C16H9ClFN3O4S/c17-14-11-3-1-9(18)6-13(11)26-15(14)16(23)20-19-7-8-5-10(21(24)25)2-4-12(8)22/h1-7,22H,(H,20,23)/p-1 |
| InChIK | IALLXXMPFPIICU-UHFFFAOYSA-M |
| TotalMolweight | 392.774 |
| Molweight | 392.774 |
| MonoisotopicMass | 391.990807 |
| CLogP | 1.9843 |
| CLogS | -6.284 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 270.5 |
| Relative PSA | 0.37364 |
| PolarSurfaceArea | 138.58 |
| Druglikeness | -0.83333 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate | 2 - 2-[(Z)-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
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