2-bromo-6-[(Z)-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-4-nitrophenolate
Formula:C17H13N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-bromo-6-[(Z)-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 2-bromo-6-[(Z)-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-4-nitrophenolate |
| MolecularFormula | C17H13N3O5Br |
| Smiles | [O-]c(c(/C=N\N(C([C@H]1[C@H](CC2)C=C[C@H]2[C@@H]11)=O)C1=O)cc([N+]([O-])=O)c1)c1Br |
| InChI | InChI=1S/C17H14BrN3O5/c18-12-6-11(21(25)26)5-10(15(12)22)7-19-20-16(23)13-8-1-2-9(4-3-8)14(13)17(20)24/h1-2,5-9,13-14,22H,3-4H2/p-1/t8-,9+,13+,14- |
| InChIK | QAKRZOFDQHVMJX-LPQAMYBRSA-M |
| TotalMolweight | 419.21 |
| Molweight | 419.21 |
| MonoisotopicMass | 418.003858 |
| CLogP | -0.0396 |
| CLogS | -4.536 |
| H Acceptors | 8 |
| TotalSurfaceArea | 257.17 |
| Relative PSA | 0.33379 |
| PolarSurfaceArea | 118.62 |
| Druglikeness | -3.0858 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-bromo-6-[(Z)-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-4-nitrophenolate | 2 - 2-bromo-6-[(Z)-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-4-nitrophenolate
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