[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] thiophene-2-carboxylate
Formula:C21H14O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] thiophene-2-carboxylate is a drug-like molecule.
| MolName | [4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] thiophene-2-carboxylate |
| MolecularFormula | C21H14O5S |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCO2)c(cc1)ccc1OC(c1cccs1)=O |
| InChI | InChI=1S/C21H14O5S/c22-17(9-3-14-4-10-18-19(12-14)25-13-24-18)15-5-7-16(8-6-15)26-21(23)20-2-1-11-27-20/h1-12H,13H2 |
| InChIK | HFQVABSZDNCZPN-UHFFFAOYSA-N |
| TotalMolweight | 378.403 |
| Molweight | 378.403 |
| MonoisotopicMass | 378.056195 |
| CLogP | 4.7123 |
| CLogS | -6.031 |
| H Acceptors | 5 |
| TotalSurfaceArea | 280.98 |
| Relative PSA | 0.27205 |
| PolarSurfaceArea | 90.07 |
| Druglikeness | 2.6365 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] thiophene-2-carboxylate | 2 - [4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl] thiophene-2-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off