2-chloro-5-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoic acid
Formula:C13H9N6O3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-chloro-5-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 2-chloro-5-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C13H9N6O3Cl |
| Smiles | OC(c(cc(cc1)-c2ccc(/C=N\Nc3n[nH]nn3)o2)c1Cl)=O |
| InChI | InChI=1S/C13H9ClN6O3/c14-10-3-1-7(5-9(10)12(21)22)11-4-2-8(23-11)6-15-16-13-17-19-20-18-13/h1-6H,(H,21,22)(H2,16,17,18,19,20) |
| InChIK | ZROATMLDGZFLOL-UHFFFAOYSA-N |
| TotalMolweight | 332.706 |
| Molweight | 332.706 |
| MonoisotopicMass | 332.042466 |
| CLogP | 3.8638 |
| CLogS | -4.766 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 244.06 |
| Relative PSA | 0.4512 |
| PolarSurfaceArea | 129.29 |
| Druglikeness | 0.34365 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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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1 - 2-chloro-5-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoic acid | 2 - 2-chloro-5-[5-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]benzoic acid
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