2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
Formula:C20H15N8O5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid is not a drug-like molecule.
| MolName | 2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C20H15N8O5F |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(cccc2)c2C(O)=O)=O)c1COc(cc1)ccc1F |
| InChI | InChI=1S/C20H15FN8O5/c21-12-5-7-13(8-6-12)33-10-15-16(24-28-29(15)18-17(22)26-34-27-18)19(30)25-23-9-11-3-1-2-4-14(11)20(31)32/h1-9H,10H2,(H2,22,26)(H,25,30)(H,31,32) |
| InChIK | HJTVXZILCQJMME-UHFFFAOYSA-N |
| TotalMolweight | 466.388 |
| Molweight | 466.388 |
| MonoisotopicMass | 466.114945 |
| CLogP | 2.6834 |
| CLogS | -3.12 |
| H Acceptors | 13 |
| H Donors | 3 |
| TotalSurfaceArea | 343.17 |
| Relative PSA | 0.44375 |
| PolarSurfaceArea | 183.64 |
| Druglikeness | 0.27565 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
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