[4-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
Formula:C22H16N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate |
| MolecularFormula | C22H16N3O5Br |
| Smiles | [O-][N+](c1ccc(CC(N/N=C\c(cc2)ccc2OC(c(cccc2)c2Br)=O)=O)cc1)=O |
| InChI | InChI=1S/C22H16BrN3O5/c23-20-4-2-1-3-19(20)22(28)31-18-11-7-16(8-12-18)14-24-25-21(27)13-15-5-9-17(10-6-15)26(29)30/h1-12,14H,13H2,(H,25,27) |
| InChIK | WZVMPSXBRAUFCE-UHFFFAOYSA-N |
| TotalMolweight | 482.289 |
| Molweight | 482.289 |
| MonoisotopicMass | 481.027333 |
| CLogP | 4.4338 |
| CLogS | -6.45 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 330.56 |
| Relative PSA | 0.27066 |
| PolarSurfaceArea | 113.58 |
| Druglikeness | -2.8176 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67742 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate | 2 - [4-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
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