1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
Formula:C9H16N4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane is a drug-like molecule.
| MolName | 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane |
| MolecularFormula | C9H16N4Cl |
| Smiles | Cl/C=C\C[N+]1(CN(C2)C3)CN3CN2C1 |
| InChI | InChI=1S/C9H16ClN4/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2H,3-9H2/q+1 |
| InChIK | LDLCEGCJYSDJLX-UHFFFAOYSA-N |
| TotalMolweight | 215.707 |
| Molweight | 215.707 |
| MonoisotopicMass | 215.106348 |
| CLogP | -1.5826 |
| CLogS | -2.34 |
| H Acceptors | 4 |
| TotalSurfaceArea | 148.02 |
| Relative PSA | 0.02047 |
| PolarSurfaceArea | 9.72 |
| Druglikeness | 0.38042 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | quart. ammonium |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane | 2 - 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
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