(1S,2S,6R,7R)-4-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Formula:C23H20N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(1S,2S,6R,7R)-4-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is a drug-like molecule.
| MolName | (1S,2S,6R,7R)-4-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
| MolecularFormula | C23H20N2O3 |
| Smiles | O=C([C@H]([C@H]1C=C[C@@H]2C1)[C@H]2C1=O)N1/N=C\c(cccc1)c1OCc1ccccc1 |
| InChI | InChI=1S/C23H20N2O3/c26-22-20-16-10-11-17(12-16)21(20)23(27)25(22)24-13-18-8-4-5-9-19(18)28-14-15-6-2-1-3-7-15/h1-11,13,16-17,20-21H,12,14H2/t16-,17-,20+,21+/m1/s1 |
| InChIK | IOFDLDJFFLMOPD-JYWFKMLOSA-N |
| TotalMolweight | 372.423 |
| Molweight | 372.423 |
| MonoisotopicMass | 372.147393 |
| CLogP | 3.0866 |
| CLogS | -4.609 |
| H Acceptors | 5 |
| TotalSurfaceArea | 277.1 |
| Relative PSA | 0.18455 |
| PolarSurfaceArea | 58.97 |
| Druglikeness | 4.4628 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1S,2S,6R,7R)-4-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione | 2 - (1S,2S,6R,7R)-4-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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