(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-1-ylpent-4-enoic acid
Formula:C22H17NO2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-1-ylpent-4-enoic acid is a drug-like molecule.
| MolName | (E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-1-ylpent-4-enoic acid |
| MolecularFormula | C22H17NO2S |
| Smiles | OC(CC/C(/c1nc(cccc2)c2s1)=C\c1cccc2ccccc12)=O |
| InChI | InChI=1S/C22H17NO2S/c24-21(25)13-12-17(22-23-19-10-3-4-11-20(19)26-22)14-16-8-5-7-15-6-1-2-9-18(15)16/h1-11,14H,12-13H2,(H,24,25) |
| InChIK | AKFHYEHRAQMEPB-UHFFFAOYSA-N |
| TotalMolweight | 359.448 |
| Molweight | 359.448 |
| MonoisotopicMass | 359.097999 |
| CLogP | 4.9211 |
| CLogS | -5.366 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 273.25 |
| Relative PSA | 0.21032 |
| PolarSurfaceArea | 78.43 |
| Druglikeness | 0.49966 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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