2-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
Formula:C13H7N4O4BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-chloro-6-nitrophenolate is a drug-like molecule.
| MolName | 2-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-chloro-6-nitrophenolate |
| MolecularFormula | C13H7N4O4BrCl |
| Smiles | [O-]c(c([N+]([O-])=O)c1)c(/C=N\NC(c2cc(Br)cnc2)=O)cc1Cl |
| InChI | InChI=1S/C13H8BrClN4O4/c14-9-1-8(4-16-6-9)13(21)18-17-5-7-2-10(15)3-11(12(7)20)19(22)23/h1-6,20H,(H,18,21)/p-1 |
| InChIK | GRWUUQNQTSKYHT-UHFFFAOYSA-M |
| TotalMolweight | 398.58 |
| Molweight | 398.58 |
| MonoisotopicMass | 396.933919 |
| CLogP | 0.6866 |
| CLogS | -4.66 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 251 |
| Relative PSA | 0.36526 |
| PolarSurfaceArea | 123.23 |
| Druglikeness | -2.5435 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-chloro-6-nitrophenolate | 2 - 2-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
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