2-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
Formula:C20H20N4O4Cl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
2-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide is a drug-like molecule.
| MolName | 2-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide |
| MolecularFormula | C20H20N4O4Cl3 |
| Smiles | [O-][N+](c(cccc1)c1C(N[C@@H](C(Cl)(Cl)Cl)[NH+](C[C@H](C1)CN23)C[C@@H]1C3=CC=CC2=O)=O)=O |
| InChI | InChI=1S/C20H19Cl3N4O4/c21-20(22,23)19(24-18(29)14-4-1-2-5-16(14)27(30)31)25-9-12-8-13(11-25)15-6-3-7-17(28)26(15)10-12/h1-7,12-13,19H,8-11H2,(H,24,29)/p+1/t12-,13-,19-/m1/s1 |
| InChIK | VQDVFLSYKFJCOM-VLXJIEOASA-O |
| TotalMolweight | 486.762 |
| Molweight | 486.762 |
| MonoisotopicMass | 485.055012 |
| CLogP | 1.518 |
| CLogS | -4.161 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 338.45 |
| Relative PSA | 0.26326 |
| PolarSurfaceArea | 99.67 |
| Druglikeness | -1.3312 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amides | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 2-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide | 2 - 2-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
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