1-[(E)-2,3-dibromoprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
Formula:C9H15N4Br2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(E)-2,3-dibromoprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane is a drug-like molecule.
| MolName | 1-[(E)-2,3-dibromoprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane |
| MolecularFormula | C9H15N4Br2 |
| Smiles | Br/C=C(\C[N+]1(CN(C2)C3)CN3CN2C1)/Br |
| InChI | InChI=1S/C9H15Br2N4/c10-1-9(11)2-15-6-12-3-13(7-15)5-14(4-12)8-15/h1H,2-8H2/q+1 |
| InChIK | BJCZDOJRBLHWNJ-UHFFFAOYSA-N |
| TotalMolweight | 339.054 |
| Molweight | 339.054 |
| MonoisotopicMass | 336.966343 |
| CLogP | -0.859 |
| CLogS | -3.315 |
| H Acceptors | 4 |
| TotalSurfaceArea | 168.07 |
| Relative PSA | 0.018028 |
| PolarSurfaceArea | 9.72 |
| Druglikeness | -4.9393 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | quart. ammonium; 1,2-dihalo-alkene |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 1-[(E)-2,3-dibromoprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane | 2 - 1-[(E)-2,3-dibromoprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
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