4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]benzoic acid
Formula:C20H13NO2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]benzoic acid |
| MolecularFormula | C20H13NO2S |
| Smiles | OC(c1ccc(/C=C/c2nc(c3ccccc3cc3)c3s2)cc1)=O |
| InChI | InChI=1S/C20H13NO2S/c22-20(23)15-8-5-13(6-9-15)7-12-18-21-19-16-4-2-1-3-14(16)10-11-17(19)24-18/h1-12H,(H,22,23) |
| InChIK | IUTXAOMTHPWCKB-UHFFFAOYSA-N |
| TotalMolweight | 331.394 |
| Molweight | 331.394 |
| MonoisotopicMass | 331.066699 |
| CLogP | 4.5533 |
| CLogS | -5.635 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 247.52 |
| Relative PSA | 0.23218 |
| PolarSurfaceArea | 78.43 |
| Druglikeness | 0.83974 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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