[3-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
Formula:C22H16N3O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is a drug-like molecule.
| MolName | [3-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate |
| MolecularFormula | C22H16N3O6Br |
| Smiles | [O-][N+](c(cccc1)c1OCC(N/N=C\c1cccc(OC(c2cccc(Br)c2)=O)c1)=O)=O |
| InChI | InChI=1S/C22H16BrN3O6/c23-17-7-4-6-16(12-17)22(28)32-18-8-3-5-15(11-18)13-24-25-21(27)14-31-20-10-2-1-9-19(20)26(29)30/h1-13H,14H2,(H,25,27) |
| InChIK | HZBJYTSZLBTCIZ-UHFFFAOYSA-N |
| TotalMolweight | 498.288 |
| Molweight | 498.288 |
| MonoisotopicMass | 497.022248 |
| CLogP | 4.0106 |
| CLogS | -6.265 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 340.56 |
| Relative PSA | 0.29208 |
| PolarSurfaceArea | 122.81 |
| Druglikeness | -2.8759 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [3-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate | 2 - [3-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
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