(NE)-N-[1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethylidene]hydroxylamine
Formula:C14H20N5O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(NE)-N-[1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethylidene]hydroxylamine is a drug-like molecule.
| MolName | (NE)-N-[1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethylidene]hydroxylamine |
| MolecularFormula | C14H20N5O |
| Smiles | O/N=C(/C[N+]1(CN(C2)C3)CN3CN2C1)\c1ccccc1 |
| InChI | InChI=1S/C14H19N5O/c20-15-14(13-4-2-1-3-5-13)6-19-10-16-7-17(11-19)9-18(8-16)12-19/h1-5H,6-12H2/p+1 |
| InChIK | KDAGEIOYFLEBAL-UHFFFAOYSA-O |
| TotalMolweight | 274.347 |
| Molweight | 274.347 |
| MonoisotopicMass | 274.166785 |
| CLogP | -0.7998 |
| CLogS | -3.414 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 195.18 |
| Relative PSA | 0.14161 |
| PolarSurfaceArea | 42.31 |
| Druglikeness | 0.21133 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | quart. ammonium |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 8 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - (NE)-N-[1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethylidene]hydroxylamine | 2 - (NE)-N-[1-phenyl-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethylidene]hydroxylamine
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