(2E)-2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-1,3-oxazolidine
Formula:C6H6N3O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-1,3-oxazolidine is a drug-like molecule.
| MolName | (2E)-2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-1,3-oxazolidine |
| MolecularFormula | C6H6N3O5Cl |
| Smiles | [O-][N+](/C(/C=C(/[N+]([O-])=O)\Cl)=C1/OCCN1)=O |
| InChI | InChI=1S/C6H6ClN3O5/c7-5(10(13)14)3-4(9(11)12)6-8-1-2-15-6/h3,8H,1-2H2 |
| InChIK | TWIVAFFBIYQMQF-UHFFFAOYSA-N |
| TotalMolweight | 235.583 |
| Molweight | 235.583 |
| MonoisotopicMass | 234.999599 |
| CLogP | -0.2382 |
| CLogS | -3.757 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 159.37 |
| Relative PSA | 0.51641 |
| PolarSurfaceArea | 112.9 |
| Druglikeness | -4.131 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (2E)-2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-1,3-oxazolidine | 2 - (2E)-2-[(Z)-3-chloro-1,3-dinitroprop-2-enylidene]-1,3-oxazolidine
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