2-[(3Z)-3-(aminomethylidene)-4-hydroxy-2-oxooxan-4-yl]but-3-enal
Formula:C10H13NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(3Z)-3-(aminomethylidene)-4-hydroxy-2-oxooxan-4-yl]but-3-enal is a drug-like molecule.
| MolName | 2-[(3Z)-3-(aminomethylidene)-4-hydroxy-2-oxooxan-4-yl]but-3-enal |
| MolecularFormula | C10H13NO4 |
| Smiles | C=CC(C(CCOC1=O)(/C1=C/N)O)C=O |
| InChI | InChI=1S/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2 |
| InChIK | GBJQPSBGSKNYHV-UHFFFAOYSA-N |
| TotalMolweight | 211.216 |
| Molweight | 211.216 |
| MonoisotopicMass | 211.084459 |
| CLogP | -1.572 |
| CLogS | -1.217 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 161.84 |
| Relative PSA | 0.39823 |
| PolarSurfaceArea | 89.62 |
| Druglikeness | -3.7781 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 6 |
| StereoCon | unknown chirality |
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