[4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] 2-nitrobenzoate
Formula:C19H13N5O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] 2-nitrobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] 2-nitrobenzoate |
| MolecularFormula | C19H13N5O6 |
| Smiles | [O-][N+](c(cc1)cnc1N/N=C\c(cc1)ccc1OC(c(cccc1)c1[N+]([O-])=O)=O)=O |
| InChI | InChI=1S/C19H13N5O6/c25-19(16-3-1-2-4-17(16)24(28)29)30-15-8-5-13(6-9-15)11-21-22-18-10-7-14(12-20-18)23(26)27/h1-12H,(H,20,22) |
| InChIK | QPOPEBINNNAKIW-UHFFFAOYSA-N |
| TotalMolweight | 407.341 |
| Molweight | 407.341 |
| MonoisotopicMass | 407.086585 |
| CLogP | 3.7787 |
| CLogS | -5.269 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 302.85 |
| Relative PSA | 0.38904 |
| PolarSurfaceArea | 155.22 |
| Druglikeness | -3.3782 |
| 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 | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] 2-nitrobenzoate | 2 - [4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] 2-nitrobenzoate
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