3-[[4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
Formula:C20H16N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 3-[[4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C20H16N4O5 |
| Smiles | [O-][N+](c(cc1)cnc1N/N=C\c(cc1)ccc1OCc1cc(C(O)=O)ccc1)=O |
| InChI | InChI=1S/C20H16N4O5/c25-20(26)16-3-1-2-15(10-16)13-29-18-7-4-14(5-8-18)11-22-23-19-9-6-17(12-21-19)24(27)28/h1-12H,13H2,(H,21,23)(H,25,26) |
| InChIK | FKDCKLIZULYDOY-UHFFFAOYSA-N |
| TotalMolweight | 392.37 |
| Molweight | 392.37 |
| MonoisotopicMass | 392.112071 |
| CLogP | 4.103 |
| CLogS | -4.693 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 299.29 |
| Relative PSA | 0.33579 |
| PolarSurfaceArea | 129.63 |
| Druglikeness | -3.5576 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 - 3-[[4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid | 2 - 3-[[4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
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