3-[5-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
Formula:C22H17N2O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[5-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate is a drug-like molecule.
| MolName | 3-[5-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate |
| MolecularFormula | C22H17N2O5 |
| Smiles | [O-]C(c1cccc(-c2ccc(/C=N\N(C([C@H]3[C@H](CC4)C=C[C@H]4[C@@H]33)=O)C3=O)o2)c1)=O |
| InChI | InChI=1S/C22H18N2O5/c25-20-18-12-4-5-13(7-6-12)19(18)21(26)24(20)23-11-16-8-9-17(29-16)14-2-1-3-15(10-14)22(27)28/h1-5,8-13,18-19H,6-7H2,(H,27,28)/p-1/t12-,13+,18-,19-/m1/s1 |
| InChIK | YWXAEKYBZLFIKF-JSVGYJQLSA-M |
| TotalMolweight | 389.386 |
| Molweight | 389.386 |
| MonoisotopicMass | 389.113748 |
| CLogP | 0.4285 |
| CLogS | -5.011 |
| H Acceptors | 7 |
| TotalSurfaceArea | 282.07 |
| Relative PSA | 0.29273 |
| PolarSurfaceArea | 103.01 |
| Druglikeness | 6.1845 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 3-[5-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate | 2 - 3-[5-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
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