4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzoic acid
Formula:C17H10N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzoic acid |
| MolecularFormula | C17H10N2O2S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c(cc1)ccc1C(O)=O |
| InChI | InChI=1S/C17H10N2O2S/c18-10-13(9-11-5-7-12(8-6-11)17(20)21)16-19-14-3-1-2-4-15(14)22-16/h1-9H,(H,20,21) |
| InChIK | AFFGSYWRKXGGAO-UHFFFAOYSA-N |
| TotalMolweight | 306.344 |
| Molweight | 306.344 |
| MonoisotopicMass | 306.046298 |
| CLogP | 2.8249 |
| CLogS | -3.906 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 232.84 |
| Relative PSA | 0.30506 |
| PolarSurfaceArea | 102.22 |
| Druglikeness | -3.0215 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzoic acid | 2 - 4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]benzoic acid
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