(E)-3-(2-chlorophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide
Formula:C13H12NO2ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2-chlorophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(2-chlorophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide |
| MolecularFormula | C13H12NO2ClS |
| Smiles | O=C(/C=C/c(cccc1)c1Cl)NC(CCS1)C1=O |
| InChI | InChI=1S/C13H12ClNO2S/c14-10-4-2-1-3-9(10)5-6-12(16)15-11-7-8-18-13(11)17/h1-6,11H,7-8H2,(H,15,16)/t11-/m0/s1 |
| InChIK | PUXBFDJWGWVSQS-NSHDSACASA-N |
| TotalMolweight | 281.762 |
| Molweight | 281.762 |
| MonoisotopicMass | 281.027726 |
| CLogP | 1.8313 |
| CLogS | -2.978 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 206.15 |
| Relative PSA | 0.26694 |
| PolarSurfaceArea | 71.47 |
| Druglikeness | 0.55326 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-3-(2-chlorophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide | 2 - (E)-3-(2-chlorophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off