2-[2,6-dibromo-4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C20H15N3O4Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2,6-dibromo-4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is not a drug-like molecule.
| MolName | 2-[2,6-dibromo-4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C20H15N3O4Br2 |
| Smiles | OC(COc(c(Br)cc(/C=N\NC(c(cccc1)c1-n1cccc1)=O)c1)c1Br)=O |
| InChI | InChI=1S/C20H15Br2N3O4/c21-15-9-13(10-16(22)19(15)29-12-18(26)27)11-23-24-20(28)14-5-1-2-6-17(14)25-7-3-4-8-25/h1-11H,12H2,(H,24,28)(H,26,27) |
| InChIK | ZIQJCAQJGHRSMR-UHFFFAOYSA-N |
| TotalMolweight | 521.164 |
| Molweight | 521.164 |
| MonoisotopicMass | 518.942929 |
| CLogP | 3.8969 |
| CLogS | -7.495 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 321.07 |
| Relative PSA | 0.24611 |
| 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 | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2,6-dibromo-4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[2,6-dibromo-4-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
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