[4-[(Z)-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
Formula:C22H15N4O7Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C22H15N4O7Br |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(CC(N/N=C\c(cc2)ccc2OC(c(cc2)ccc2Br)=O)=O)cc1)=O |
| InChI | InChI=1S/C22H15BrN4O7/c23-17-6-3-15(4-7-17)22(29)34-19-9-1-14(2-10-19)13-24-25-21(28)11-16-5-8-18(26(30)31)12-20(16)27(32)33/h1-10,12-13H,11H2,(H,25,28) |
| InChIK | BLHBZMXUHVVSPB-UHFFFAOYSA-N |
| TotalMolweight | 527.286 |
| Molweight | 527.286 |
| MonoisotopicMass | 526.012412 |
| CLogP | 3.5122 |
| CLogS | -6.91 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 354.23 |
| Relative PSA | 0.33845 |
| PolarSurfaceArea | 159.4 |
| Druglikeness | -2.8176 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [4-[(Z)-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate | 2 - [4-[(Z)-[[2-(2,4-dinitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
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