2-bromo-N-[(Z)-[4-[2-(4-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
Formula:C22H17N4O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-bromo-N-[(Z)-[4-[2-(4-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 2-bromo-N-[(Z)-[4-[2-(4-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide |
| MolecularFormula | C22H17N4O5Br |
| Smiles | [O-][N+](c(cc1)ccc1NC(COc1ccc(/C=N\NC(c(cccc2)c2Br)=O)cc1)=O)=O |
| InChI | InChI=1S/C22H17BrN4O5/c23-20-4-2-1-3-19(20)22(29)26-24-13-15-5-11-18(12-6-15)32-14-21(28)25-16-7-9-17(10-8-16)27(30)31/h1-13H,14H2,(H,25,28)(H,26,29) |
| InChIK | KEVSCWSMGGTFDM-UHFFFAOYSA-N |
| TotalMolweight | 497.304 |
| Molweight | 497.304 |
| MonoisotopicMass | 496.038232 |
| CLogP | 3.7276 |
| CLogS | -6.307 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 342.02 |
| Relative PSA | 0.2951 |
| PolarSurfaceArea | 125.61 |
| Druglikeness | -2.2298 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-bromo-N-[(Z)-[4-[2-(4-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide | 2 - 2-bromo-N-[(Z)-[4-[2-(4-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
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