3-[3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
Formula:C24H19N3O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-[3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate is a drug-like molecule.
| MolName | 3-[3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate |
| MolecularFormula | C24H19N3O4Br |
| Smiles | Cc1cc(/C=N\NC(c2cc(cc(cc3)Br)c3o2)=O)c(C)n1-c1c(C)c(C([O-])=O)ccc1 |
| InChI | InChI=1S/C24H20BrN3O4/c1-13-9-17(15(3)28(13)20-6-4-5-19(14(20)2)24(30)31)12-26-27-23(29)22-11-16-10-18(25)7-8-21(16)32-22/h4-12H,1-3H3,(H,27,29)(H,30,31)/p-1 |
| InChIK | KLXUKULISKFYML-UHFFFAOYSA-M |
| TotalMolweight | 493.336 |
| Molweight | 493.336 |
| MonoisotopicMass | 492.055893 |
| CLogP | 3.1661 |
| CLogS | -9.144 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 340.93 |
| Relative PSA | 0.24729 |
| PolarSurfaceArea | 99.66 |
| Druglikeness | 4.0244 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate | 2 - 3-[3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
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