(E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
Formula:C16H11N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is a drug-like molecule.
| MolName | (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate |
| MolecularFormula | C16H11N2O2S |
| Smiles | [O-]C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)=O |
| InChI | InChI=1S/C16H12N2O2S/c19-15(20)9-8-12-11-18(13-5-2-1-3-6-13)17-16(12)14-7-4-10-21-14/h1-11H,(H,19,20)/p-1 |
| InChIK | JYTTUZGNGPOHCQ-UHFFFAOYSA-M |
| TotalMolweight | 295.341 |
| Molweight | 295.341 |
| MonoisotopicMass | 295.054123 |
| CLogP | 0.3404 |
| CLogS | -3.433 |
| H Acceptors | 4 |
| TotalSurfaceArea | 228.46 |
| Relative PSA | 0.28679 |
| PolarSurfaceArea | 86.19 |
| Druglikeness | 4.6756 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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