4-[[4-bromo-2-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
Formula:C20H15N4O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[[4-bromo-2-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[[4-bromo-2-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C20H15N4O5Br |
| Smiles | [O-][N+](c1cccnc1N/N=C\c(cc(cc1)Br)c1OCc(cc1)ccc1C(O)=O)=O |
| InChI | InChI=1S/C20H15BrN4O5/c21-16-7-8-18(30-12-13-3-5-14(6-4-13)20(26)27)15(10-16)11-23-24-19-17(25(28)29)2-1-9-22-19/h1-11H,12H2,(H,22,24)(H,26,27) |
| InChIK | RAVAQRGADVKQIY-UHFFFAOYSA-N |
| TotalMolweight | 471.266 |
| Molweight | 471.266 |
| MonoisotopicMass | 470.022582 |
| CLogP | 4.8282 |
| CLogS | -5.527 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 317.92 |
| Relative PSA | 0.31612 |
| PolarSurfaceArea | 129.63 |
| Druglikeness | -5.3476 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[[4-bromo-2-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid | 2 - 4-[[4-bromo-2-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
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