[(E)-[amino(pyridin-3-yl)methylidene]amino] 4-phenylbutanoate
Formula:C16H17N3O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino(pyridin-3-yl)methylidene]amino] 4-phenylbutanoate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-3-yl)methylidene]amino] 4-phenylbutanoate |
| MolecularFormula | C16H17N3O2 |
| Smiles | N/C(/c1cnccc1)=N/OC(CCCc1ccccc1)=O |
| InChI | InChI=1S/C16H17N3O2/c17-16(14-9-5-11-18-12-14)19-21-15(20)10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11-12H,4,8,10H2,(H2,17,19) |
| InChIK | OFOLFRWDFLJPRT-UHFFFAOYSA-N |
| TotalMolweight | 283.33 |
| Molweight | 283.33 |
| MonoisotopicMass | 283.132077 |
| CLogP | 2.9781 |
| CLogS | -3.246 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 232.3 |
| Relative PSA | 0.26169 |
| PolarSurfaceArea | 77.57 |
| Druglikeness | -11.183 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino(pyridin-3-yl)methylidene]amino] 4-phenylbutanoate | 2 - [(E)-[amino(pyridin-3-yl)methylidene]amino] 4-phenylbutanoate
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