4-[[2-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]benzoic acid
Formula:C15H14N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[2-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]benzoic acid is a drug-like molecule.
| MolName | 4-[[2-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]benzoic acid |
| MolecularFormula | C15H14N3O4 |
| Smiles | OC(c(cc1)ccc1NC(C[n+]1cc(/C=N\O)ccc1)=O)=O |
| InChI | InChI=1S/C15H13N3O4/c19-14(10-18-7-1-2-11(9-18)8-16-22)17-13-5-3-12(4-6-13)15(20)21/h1-9H,10H2,(H2-,17,19,20,21,22)/p+1 |
| InChIK | JPDJPAOZHVYXBW-UHFFFAOYSA-O |
| TotalMolweight | 300.293 |
| Molweight | 300.293 |
| MonoisotopicMass | 300.098432 |
| CLogP | -2.583 |
| CLogS | -2.175 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 228.5 |
| Relative PSA | 0.3414 |
| PolarSurfaceArea | 102.87 |
| Druglikeness | 0.82365 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[2-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]benzoic acid | 2 - 4-[[2-[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetyl]amino]benzoic acid
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