[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
Formula:C22H15N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C22H15N2O5Br |
| Smiles | O=C(c(cc1)cc2c1OCO2)N/N=C\c(cc1)ccc1OC(c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C22H15BrN2O5/c23-17-6-3-15(4-7-17)22(27)30-18-8-1-14(2-9-18)12-24-25-21(26)16-5-10-19-20(11-16)29-13-28-19/h1-12H,13H2,(H,25,26) |
| InChIK | JGXHREKVKVGBGN-UHFFFAOYSA-N |
| TotalMolweight | 467.274 |
| Molweight | 467.274 |
| MonoisotopicMass | 466.016434 |
| CLogP | 5.4687 |
| CLogS | -6.736 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 313.39 |
| Relative PSA | 0.25224 |
| PolarSurfaceArea | 86.22 |
| Druglikeness | 2.164 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate | 2 - [4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
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