2-[(Z)-azepan-1-yliminomethyl]benzoic acid
Formula:C14H18N2O2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
2-[(Z)-azepan-1-yliminomethyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-azepan-1-yliminomethyl]benzoic acid |
| MolecularFormula | C14H18N2O2 |
| Smiles | OC(c1c(/C=N\N2CCCCCC2)cccc1)=O |
| InChI | InChI=1S/C14H18N2O2/c17-14(18)13-8-4-3-7-12(13)11-15-16-9-5-1-2-6-10-16/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,17,18) |
| InChIK | DYZZVFLQWYKPIO-UHFFFAOYSA-N |
| TotalMolweight | 246.309 |
| Molweight | 246.309 |
| MonoisotopicMass | 246.136828 |
| CLogP | 2.4826 |
| CLogS | -3.003 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 201.48 |
| Relative PSA | 0.20449 |
| PolarSurfaceArea | 52.9 |
| Druglikeness | -0.42024 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-azepan-1-yliminomethyl]benzoic acid | 2 - 2-[(Z)-azepan-1-yliminomethyl]benzoic acid
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