3-[(E)-N'-hydroxycarbamimidoyl]benzoic acid
Formula:C8H8N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-N'-hydroxycarbamimidoyl]benzoic acid is a drug-like molecule.
| MolName | 3-[(E)-N'-hydroxycarbamimidoyl]benzoic acid |
| MolecularFormula | C8H8N2O3 |
| Smiles | N/C(/c1cccc(C(O)=O)c1)=N/O |
| InChI | InChI=1S/C8H8N2O3/c9-7(10-13)5-2-1-3-6(4-5)8(11)12/h1-4,13H,(H2,9,10)(H,11,12) |
| InChIK | LJCLPFBIVUPTAR-UHFFFAOYSA-N |
| TotalMolweight | 180.163 |
| Molweight | 180.163 |
| MonoisotopicMass | 180.053493 |
| CLogP | 0.8534 |
| CLogS | -2.093 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 135.2 |
| Relative PSA | 0.48831 |
| PolarSurfaceArea | 95.91 |
| Druglikeness | -1.292 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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