3-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoic acid
Formula:C13H10N6O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C13H10N6O3 |
| Smiles | OC(c1cc(-c2ccc(/C=N\Nc3n[nH]nn3)o2)ccc1)=O |
| InChI | InChI=1S/C13H10N6O3/c20-12(21)9-3-1-2-8(6-9)11-5-4-10(22-11)7-14-15-13-16-18-19-17-13/h1-7H,(H,20,21)(H2,15,16,17,18,19) |
| InChIK | UPZHAFAEPFBISJ-UHFFFAOYSA-N |
| TotalMolweight | 298.261 |
| Molweight | 298.261 |
| MonoisotopicMass | 298.081439 |
| CLogP | 3.2578 |
| CLogS | -4.03 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 228.64 |
| Relative PSA | 0.48163 |
| PolarSurfaceArea | 129.29 |
| Druglikeness | 0.30056 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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