[(E)-[amino(pyridin-3-yl)methylidene]amino] 2-(1-bromonaphthalen-2-yl)oxyacetate
Formula:C18H14N3O3Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
[(E)-[amino(pyridin-3-yl)methylidene]amino] 2-(1-bromonaphthalen-2-yl)oxyacetate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-3-yl)methylidene]amino] 2-(1-bromonaphthalen-2-yl)oxyacetate |
| MolecularFormula | C18H14N3O3Br |
| Smiles | N/C(/c1cnccc1)=N/OC(COc(ccc1ccccc11)c1Br)=O |
| InChI | InChI=1S/C18H14BrN3O3/c19-17-14-6-2-1-4-12(14)7-8-15(17)24-11-16(23)25-22-18(20)13-5-3-9-21-10-13/h1-10H,11H2,(H2,20,22) |
| InChIK | SICFRWSBBLSXKV-UHFFFAOYSA-N |
| TotalMolweight | 400.231 |
| Molweight | 400.231 |
| MonoisotopicMass | 399.021853 |
| CLogP | 3.5657 |
| CLogS | -4.961 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 268.01 |
| Relative PSA | 0.26413 |
| PolarSurfaceArea | 86.8 |
| Druglikeness | -4.4348 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino(pyridin-3-yl)methylidene]amino] 2-(1-bromonaphthalen-2-yl)oxyacetate | 2 - [(E)-[amino(pyridin-3-yl)methylidene]amino] 2-(1-bromonaphthalen-2-yl)oxyacetate
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