[(E)-3-amino-3-oxoprop-1-enyl] thiocyanate
Formula:C4H4N2OS
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
[(E)-3-amino-3-oxoprop-1-enyl] thiocyanate is a drug-like molecule.
| MolName | [(E)-3-amino-3-oxoprop-1-enyl] thiocyanate |
| MolecularFormula | C4H4N2OS |
| Smiles | NC(/C=C/SC#N)=O |
| InChI | InChI=1S/C4H4N2OS/c5-3-8-2-1-4(6)7/h1-2H,(H2,6,7) |
| InChIK | ZLQULXQLBYUISA-UHFFFAOYSA-N |
| TotalMolweight | 128.155 |
| Molweight | 128.155 |
| MonoisotopicMass | 128.004433 |
| CLogP | -0.6538 |
| CLogS | -0.887 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 105.47 |
| Relative PSA | 0.56281 |
| PolarSurfaceArea | 92.18 |
| Druglikeness | -5.0025 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.875 |
| Fragments | 1 |
| Non HAtoms | 8 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Sp3Atoms | 1 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(E)-3-amino-3-oxoprop-1-enyl] thiocyanate | 2 - [(E)-3-amino-3-oxoprop-1-enyl] thiocyanate
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