2-[3-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetic acid
Formula:C16H13N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[3-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetic acid |
| MolecularFormula | C16H13N3O3S |
| Smiles | OC(COc1cccc(/C=N\Nc2nc(cccc3)c3s2)c1)=O |
| InChI | InChI=1S/C16H13N3O3S/c20-15(21)10-22-12-5-3-4-11(8-12)9-17-19-16-18-13-6-1-2-7-14(13)23-16/h1-9H,10H2,(H,18,19)(H,20,21) |
| InChIK | JUGQOHPWZJBMBI-UHFFFAOYSA-N |
| TotalMolweight | 327.363 |
| Molweight | 327.363 |
| MonoisotopicMass | 327.067762 |
| CLogP | 4.5329 |
| CLogS | -3.909 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 246.4 |
| Relative PSA | 0.36705 |
| PolarSurfaceArea | 112.05 |
| Druglikeness | 2.4495 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[3-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetic acid | 2 - 2-[3-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetic acid
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