(5E)-N-hydroxy-1,3-benzodioxole-5-carboximidoyl chloride
Formula:C8H6NO3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5E)-N-hydroxy-1,3-benzodioxole-5-carboximidoyl chloride is a drug-like molecule.
| MolName | (5E)-N-hydroxy-1,3-benzodioxole-5-carboximidoyl chloride |
| MolecularFormula | C8H6NO3Cl |
| Smiles | O/N=C(\c(cc1)cc2c1OCO2)/Cl |
| InChI | InChI=1S/C8H6ClNO3/c9-8(10-11)5-1-2-6-7(3-5)13-4-12-6/h1-3,11H,4H2 |
| InChIK | CWAVLICJCYBZEM-UHFFFAOYSA-N |
| TotalMolweight | 199.593 |
| Molweight | 199.593 |
| MonoisotopicMass | 199.003621 |
| CLogP | 2.3156 |
| CLogS | -4.048 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 138.26 |
| Relative PSA | 0.32265 |
| PolarSurfaceArea | 51.05 |
| Druglikeness | -1.6431 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-halogenide type; allyl/benzyl chloride |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| StereoCon |
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