(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
Formula:C13H14NO3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide |
| MolecularFormula | C13H14NO3ClS |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)NC(CC1)CS1(=O)=O |
| InChI | InChI=1S/C13H14ClNO3S/c14-11-4-1-10(2-5-11)3-6-13(16)15-12-7-8-19(17,18)9-12/h1-6,12H,7-9H2,(H,15,16)/t12-/m0/s1 |
| InChIK | GAGSGKCTYQGRBD-LBPRGKRZSA-N |
| TotalMolweight | 299.777 |
| Molweight | 299.777 |
| MonoisotopicMass | 299.038291 |
| CLogP | 1.3973 |
| CLogS | -3.271 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 213.25 |
| Relative PSA | 0.24891 |
| PolarSurfaceArea | 71.62 |
| Druglikeness | -1.1348 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide | 2 - (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
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