(2E)-2-[(4-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
Formula:C14H16N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-[(4-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol is a drug-like molecule.
| MolName | (2E)-2-[(4-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol |
| MolecularFormula | C14H16N2O3 |
| Smiles | [O-][N+](c1ccc(/C=C2/N(CC3)CCC3C2O)cc1)=O |
| InChI | InChI=1S/C14H16N2O3/c17-14-11-5-7-15(8-6-11)13(14)9-10-1-3-12(4-2-10)16(18)19/h1-4,9,11,14,17H,5-8H2/t14-/m0/s1 |
| InChIK | KWXOJIBUTPSKRN-AWEZNQCLSA-N |
| TotalMolweight | 260.292 |
| Molweight | 260.292 |
| MonoisotopicMass | 260.116093 |
| CLogP | 0.4135 |
| CLogS | -3.078 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 191.33 |
| Relative PSA | 0.24601 |
| PolarSurfaceArea | 69.29 |
| Druglikeness | -0.031689 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (2E)-2-[(4-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol | 2 - (2E)-2-[(4-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
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