2-[2-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C18H13N2O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C18H13N2O4ClS |
| Smiles | OC(COc1c(/C=N\NC(c(sc2c3cccc2)c3Cl)=O)cccc1)=O |
| InChI | InChI=1S/C18H13ClN2O4S/c19-16-12-6-2-4-8-14(12)26-17(16)18(24)21-20-9-11-5-1-3-7-13(11)25-10-15(22)23/h1-9H,10H2,(H,21,24)(H,22,23) |
| InChIK | NSJWTRBPVCPLDE-UHFFFAOYSA-N |
| TotalMolweight | 388.83 |
| Molweight | 388.83 |
| MonoisotopicMass | 388.028455 |
| CLogP | 3.7888 |
| CLogS | -5.599 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 280.81 |
| Relative PSA | 0.32944 |
| PolarSurfaceArea | 116.23 |
| Druglikeness | 5.5777 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
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