3-[(Z)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid
Formula:C20H12N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid is a drug-like molecule.
| MolName | 3-[(Z)-cyano(1H-quinolin-2-ylidene)methyl]-1-benzothiophene-2-carboxylic acid |
| MolecularFormula | C20H12N2O2S |
| Smiles | N#C/C(/c1c(C(O)=O)sc2c1cccc2)=C1\Nc(cccc2)c2C=C1 |
| InChI | InChI=1S/C20H12N2O2S/c21-11-14(16-10-9-12-5-1-3-7-15(12)22-16)18-13-6-2-4-8-17(13)25-19(18)20(23)24/h1-10,22H,(H,23,24) |
| InChIK | SQUZLIXKMOJEES-UHFFFAOYSA-N |
| TotalMolweight | 344.393 |
| Molweight | 344.393 |
| MonoisotopicMass | 344.061948 |
| CLogP | 3.3696 |
| CLogS | -5.647 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 256.75 |
| Relative PSA | 0.27856 |
| PolarSurfaceArea | 101.36 |
| Druglikeness | -1.6588 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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