2-[[2-bromo-6-chloro-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
Formula:C20H13N5O3BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[2-bromo-6-chloro-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is not a drug-like molecule.
| MolName | 2-[[2-bromo-6-chloro-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C20H13N5O3BrCl |
| Smiles | N#Cc1c(COc(c(Cl)cc(/C=N\Nc(cc2)ncc2[N+]([O-])=O)c2)c2Br)cccc1 |
| InChI | InChI=1S/C20H13BrClN5O3/c21-17-7-13(10-25-26-19-6-5-16(11-24-19)27(28)29)8-18(22)20(17)30-12-15-4-2-1-3-14(15)9-23/h1-8,10-11H,12H2,(H,24,26) |
| InChIK | VPDMPLYWBIXXMN-UHFFFAOYSA-N |
| TotalMolweight | 486.712 |
| Molweight | 486.712 |
| MonoisotopicMass | 484.989028 |
| CLogP | 5.7847 |
| CLogS | -7.023 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 330.95 |
| Relative PSA | 0.26566 |
| PolarSurfaceArea | 116.12 |
| Druglikeness | -9.5851 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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-[[2-bromo-6-chloro-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile | 2 - 2-[[2-bromo-6-chloro-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
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