(1R,2R,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Formula:C16H13N2O2I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(1R,2R,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is a drug-like molecule.
| MolName | (1R,2R,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
| MolecularFormula | C16H13N2O2I |
| Smiles | O=C([C@H]([C@H]1C=C[C@@H]2C1)[C@H]2C1=O)N1/N=C\c1cccc(I)c1 |
| InChI | InChI=1S/C16H13IN2O2/c17-12-3-1-2-9(6-12)8-18-19-15(20)13-10-4-5-11(7-10)14(13)16(19)21/h1-6,8,10-11,13-14H,7H2/t10-,11-,13-,14+/m1/s1 |
| InChIK | BJESTCZWTBUTHC-OXHZDVMGSA-N |
| TotalMolweight | 392.191 |
| Molweight | 392.191 |
| MonoisotopicMass | 392.002176 |
| CLogP | 2.1756 |
| CLogS | -4.284 |
| H Acceptors | 4 |
| TotalSurfaceArea | 219.86 |
| Relative PSA | 0.18712 |
| PolarSurfaceArea | 49.74 |
| Druglikeness | 5.1795 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1R,2R,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione | 2 - (1R,2R,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off