[2,4-dibromo-6-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
Formula:C20H12N3O7Br3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[2,4-dibromo-6-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is not a drug-like molecule.
| MolName | [2,4-dibromo-6-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C20H12N3O7Br3 |
| Smiles | [O-][N+](c(cc1)cc(Br)c1OCC(N/N=C\c1cc(Br)cc(Br)c1OC(c1ccco1)=O)=O)=O |
| InChI | InChI=1S/C20H12Br3N3O7/c21-12-6-11(19(15(23)7-12)33-20(28)17-2-1-5-31-17)9-24-25-18(27)10-32-16-4-3-13(26(29)30)8-14(16)22/h1-9H,10H2,(H,25,27) |
| InChIK | SMHHRFYOAREALM-UHFFFAOYSA-N |
| TotalMolweight | 646.041 |
| Molweight | 646.041 |
| MonoisotopicMass | 642.822535 |
| CLogP | 4.6497 |
| CLogS | -7.615 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 367.51 |
| Relative PSA | 0.30905 |
| PolarSurfaceArea | 135.95 |
| Druglikeness | -2.5245 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2,4-dibromo-6-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate | 2 - [2,4-dibromo-6-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
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