2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
Formula:C20H14N3O6Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide |
| MolecularFormula | C20H14N3O6Br |
| Smiles | [O-][N+](c(cc1)cc(Br)c1-c1ccc(/C=N\NC(Cc(cc2)cc3c2OCO3)=O)o1)=O |
| InChI | InChI=1S/C20H14BrN3O6/c21-16-9-13(24(26)27)2-4-15(16)17-6-3-14(30-17)10-22-23-20(25)8-12-1-5-18-19(7-12)29-11-28-18/h1-7,9-10H,8,11H2,(H,23,25) |
| InChIK | RRDQWJMZKNLJBV-UHFFFAOYSA-N |
| TotalMolweight | 472.25 |
| Molweight | 472.25 |
| MonoisotopicMass | 471.006598 |
| CLogP | 4.0536 |
| CLogS | -7.151 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 312.76 |
| Relative PSA | 0.32146 |
| PolarSurfaceArea | 118.88 |
| Druglikeness | -0.43168 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide | 2 - 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
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