4-[2-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid
Formula:C14H11N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[2-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C14H11N5O2 |
| Smiles | OC(c(cc1)ccc1-n1c(/C=N\n2cnnc2)ccc1)=O |
| InChI | InChI=1S/C14H11N5O2/c20-14(21)11-3-5-12(6-4-11)19-7-1-2-13(19)8-17-18-9-15-16-10-18/h1-10H,(H,20,21) |
| InChIK | IUXSMDCHPIJHTP-UHFFFAOYSA-N |
| TotalMolweight | 281.274 |
| Molweight | 281.274 |
| MonoisotopicMass | 281.091275 |
| CLogP | 0.9523 |
| CLogS | -6.66 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 217.56 |
| Relative PSA | 0.33706 |
| PolarSurfaceArea | 85.3 |
| Druglikeness | 4.3128 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| 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 | 4 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[2-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid | 2 - 4-[2-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid
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