2-[5-[(Z)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
Formula:C14H10N4O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-[5-[(Z)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 2-[5-[(Z)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid |
| MolecularFormula | C14H10N4O3 |
| Smiles | OC(c(cccc1)c1-c1ccc(/C=N\n2cnnc2)o1)=O |
| InChI | InChI=1S/C14H10N4O3/c19-14(20)12-4-2-1-3-11(12)13-6-5-10(21-13)7-17-18-8-15-16-9-18/h1-9H,(H,19,20) |
| InChIK | UYDKEKZHTUGOII-UHFFFAOYSA-N |
| TotalMolweight | 282.258 |
| Molweight | 282.258 |
| MonoisotopicMass | 282.075291 |
| CLogP | 1.6523 |
| CLogS | -5.783 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 218.05 |
| Relative PSA | 0.3695 |
| PolarSurfaceArea | 93.51 |
| Druglikeness | 5.8453 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[5-[(Z)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid | 2 - 2-[5-[(Z)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
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