[4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
Formula:C21H14N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is a drug-like molecule.
| MolName | [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate |
| MolecularFormula | C21H14N3O5Br |
| Smiles | O=C(c1cc(Br)cnc1)N/N=C\c(cc1)ccc1OC(c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C21H14BrN3O5/c22-16-7-15(10-23-11-16)20(26)25-24-9-13-1-4-17(5-2-13)30-21(27)14-3-6-18-19(8-14)29-12-28-18/h1-11H,12H2,(H,25,26) |
| InChIK | ZQKDKPUKDQWJIB-UHFFFAOYSA-N |
| TotalMolweight | 468.262 |
| Molweight | 468.262 |
| MonoisotopicMass | 467.011683 |
| CLogP | 4.4678 |
| CLogS | -5.941 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 312.15 |
| Relative PSA | 0.28839 |
| PolarSurfaceArea | 99.11 |
| Druglikeness | 2.164 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate | 2 - [4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
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