[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
Formula:C12H7N3O3Cl4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is a drug-like molecule.
| MolName | [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3,4,5,6-tetrachloropyridine-2-carboxylate |
| MolecularFormula | C12H7N3O3Cl4 |
| Smiles | C=C([C@@H](C(COC(c(nc(c(Cl)c1Cl)Cl)c1Cl)=O)=O)C#N)N |
| InChI | InChI=1S/C12H7Cl4N3O3/c1-4(18)5(2-17)6(20)3-22-12(21)10-8(14)7(13)9(15)11(16)19-10/h5H,1,3,18H2/t5-/m0/s1 |
| InChIK | LTVMQQLDFWKLAD-YFKPBYRVSA-N |
| TotalMolweight | 383.018 |
| Molweight | 383.018 |
| MonoisotopicMass | 380.92415 |
| CLogP | 2.5775 |
| CLogS | -4.709 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 258.44 |
| Relative PSA | 0.29361 |
| PolarSurfaceArea | 106.07 |
| Druglikeness | -4.732 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3,4,5,6-tetrachloropyridine-2-carboxylate | 2 - [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
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