(1R,2R,6S,7S)-4-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
Formula:C21H16N3O5Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(1R,2R,6S,7S)-4-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is a drug-like molecule.
| MolName | (1R,2R,6S,7S)-4-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione |
| MolecularFormula | C21H16N3O5Br |
| Smiles | [O-][N+](c(cc(cc1)Br)c1-c1ccc(/C=N\N(C([C@H]2[C@@H](CC3)C=C[C@@H]3[C@@H]22)=O)C2=O)o1)=O |
| InChI | InChI=1S/C21H16BrN3O5/c22-13-5-7-15(16(9-13)25(28)29)17-8-6-14(30-17)10-23-24-20(26)18-11-1-2-12(4-3-11)19(18)21(24)27/h1-2,5-12,18-19H,3-4H2/t11-,12+,18-,19+ |
| InChIK | YAROWSTZZMIUBT-ALICBKBLSA-N |
| TotalMolweight | 470.278 |
| Molweight | 470.278 |
| MonoisotopicMass | 469.027333 |
| CLogP | 2.823 |
| CLogS | -6.292 |
| H Acceptors | 8 |
| TotalSurfaceArea | 299.09 |
| Relative PSA | 0.28644 |
| PolarSurfaceArea | 108.7 |
| Druglikeness | -0.71681 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 - (1R,2R,6S,7S)-4-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione | 2 - (1R,2R,6S,7S)-4-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
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