2-[2-bromo-4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C20H16N3O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-bromo-4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-bromo-4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C20H16N3O4Br |
| Smiles | OC(COc(ccc(/C=N\NC(c(cccc1)c1-n1cccc1)=O)c1)c1Br)=O |
| InChI | InChI=1S/C20H16BrN3O4/c21-16-11-14(7-8-18(16)28-13-19(25)26)12-22-23-20(27)15-5-1-2-6-17(15)24-9-3-4-10-24/h1-12H,13H2,(H,23,27)(H,25,26) |
| InChIK | ROSRQXCYUULJTJ-UHFFFAOYSA-N |
| TotalMolweight | 442.268 |
| Molweight | 442.268 |
| MonoisotopicMass | 441.032418 |
| CLogP | 3.1717 |
| CLogS | -6.661 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 302.44 |
| Relative PSA | 0.26127 |
| PolarSurfaceArea | 92.92 |
| Druglikeness | 3.1337 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-bromo-4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-bromo-4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
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