2-[[4-bromo-2-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
Formula:C20H14N5O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[[4-bromo-2-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is not a drug-like molecule.
| MolName | 2-[[4-bromo-2-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C20H14N5O3Br |
| Smiles | N#Cc1c(COc(cc2)c(/C=N\Nc3ncccc3[N+]([O-])=O)cc2Br)cccc1 |
| InChI | InChI=1S/C20H14BrN5O3/c21-17-7-8-19(29-13-15-5-2-1-4-14(15)11-22)16(10-17)12-24-25-20-18(26(27)28)6-3-9-23-20/h1-10,12H,13H2,(H,23,25) |
| InChIK | KNATYTUYOMNLIP-UHFFFAOYSA-N |
| TotalMolweight | 452.267 |
| Molweight | 452.267 |
| MonoisotopicMass | 451.028001 |
| CLogP | 5.1787 |
| CLogS | -6.287 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 315.53 |
| Relative PSA | 0.27864 |
| PolarSurfaceArea | 116.12 |
| Druglikeness | -9.6499 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[[4-bromo-2-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile | 2 - 2-[[4-bromo-2-[(Z)-[(3-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
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