(E)-3-(4-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide
Formula:C13H12N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide |
| MolecularFormula | C13H12N2O4S |
| Smiles | [O-][N+](c1ccc(/C=C/C(NC(CCS2)C2=O)=O)cc1)=O |
| InChI | InChI=1S/C13H12N2O4S/c16-12(14-11-7-8-20-13(11)17)6-3-9-1-4-10(5-2-9)15(18)19/h1-6,11H,7-8H2,(H,14,16)/t11-/m1/s1 |
| InChIK | IYMRKBBYNMXHOF-LLVKDONJSA-N |
| TotalMolweight | 292.314 |
| Molweight | 292.314 |
| MonoisotopicMass | 292.051778 |
| CLogP | 0.3037 |
| CLogS | -2.702 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 214.4 |
| Relative PSA | 0.39855 |
| PolarSurfaceArea | 117.29 |
| Druglikeness | -4.5141 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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