2-[2-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid
Formula:C11H10N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid |
| MolecularFormula | C11H10N4O3 |
| Smiles | OC(COc1c(/C=N/n2cnnc2)cccc1)=O |
| InChI | InChI=1S/C11H10N4O3/c16-11(17)6-18-10-4-2-1-3-9(10)5-14-15-7-12-13-8-15/h1-5,7-8H,6H2,(H,16,17) |
| InChIK | YKAFQSJTOCVZAS-UHFFFAOYSA-N |
| TotalMolweight | 246.225 |
| Molweight | 246.225 |
| MonoisotopicMass | 246.075291 |
| CLogP | 0.2883 |
| CLogS | -4.103 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 192.36 |
| Relative PSA | 0.39748 |
| PolarSurfaceArea | 89.6 |
| Druglikeness | 3.252 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid | 2 - 2-[2-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetic acid
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