(E)-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylbut-3-enoic acid
Formula:C21H15NO2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylbut-3-enoic acid is a drug-like molecule.
| MolName | (E)-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylbut-3-enoic acid |
| MolecularFormula | C21H15NO2S |
| Smiles | OC(C/C(/c1nc(cccc2)c2s1)=C\c1cccc2ccccc12)=O |
| InChI | InChI=1S/C21H15NO2S/c23-20(24)13-16(21-22-18-10-3-4-11-19(18)25-21)12-15-8-5-7-14-6-1-2-9-17(14)15/h1-12H,13H2,(H,23,24) |
| InChIK | SMZCZJYHGJYUQV-UHFFFAOYSA-N |
| TotalMolweight | 345.421 |
| Molweight | 345.421 |
| MonoisotopicMass | 345.082349 |
| CLogP | 4.4667 |
| CLogS | -5.096 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 259.49 |
| Relative PSA | 0.22147 |
| PolarSurfaceArea | 78.43 |
| Druglikeness | 1.799 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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