[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-phenoxybutanoate
Formula:C16H17N3O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-phenoxybutanoate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-phenoxybutanoate |
| MolecularFormula | C16H17N3O3 |
| Smiles | N/C(/c1ncccc1)=N/OC(CCCOc1ccccc1)=O |
| InChI | InChI=1S/C16H17N3O3/c17-16(14-9-4-5-11-18-14)19-22-15(20)10-6-12-21-13-7-2-1-3-8-13/h1-5,7-9,11H,6,10,12H2,(H2,17,19) |
| InChIK | YEMQLCSVRTVPAM-UHFFFAOYSA-N |
| TotalMolweight | 299.329 |
| Molweight | 299.329 |
| MonoisotopicMass | 299.126992 |
| CLogP | 2.6089 |
| CLogS | -3.085 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 242.3 |
| Relative PSA | 0.29216 |
| PolarSurfaceArea | 86.8 |
| Druglikeness | -8.8373 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-phenoxybutanoate | 2 - [(E)-[amino(pyridin-2-yl)methylidene]amino] 4-phenoxybutanoate
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