[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 5-nitrofuran-2-carboxylate
Formula:C11H9N3O6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 5-nitrofuran-2-carboxylate is a drug-like molecule.
| MolName | [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 5-nitrofuran-2-carboxylate |
| MolecularFormula | C11H9N3O6 |
| Smiles | C=C([C@@H](C(COC(c1ccc([N+]([O-])=O)o1)=O)=O)C#N)N |
| InChI | InChI=1S/C11H9N3O6/c1-6(13)7(4-12)8(15)5-19-11(16)9-2-3-10(20-9)14(17)18/h2-3,7H,1,5,13H2/t7-/m0/s1 |
| InChIK | ZMOHBSQNZJVLBC-ZETCQYMHSA-N |
| TotalMolweight | 279.207 |
| Molweight | 279.207 |
| MonoisotopicMass | 279.049137 |
| CLogP | -2.1053 |
| CLogS | -3.44 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 211.36 |
| Relative PSA | 0.51779 |
| PolarSurfaceArea | 152.14 |
| Druglikeness | -7.3777 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 5 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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