(E)-2-(1,3-benzoxazol-2-yl)-3-[(5-bromopyridin-2-yl)amino]prop-2-enenitrile
Formula:C15H9N4OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzoxazol-2-yl)-3-[(5-bromopyridin-2-yl)amino]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-bromopyridin-2-yl)amino]prop-2-enenitrile |
| MolecularFormula | C15H9N4OBr |
| Smiles | N#C/C(/c1nc(cccc2)c2o1)=C\Nc(cc1)ncc1Br |
| InChI | InChI=1S/C15H9BrN4O/c16-11-5-6-14(19-9-11)18-8-10(7-17)15-20-12-3-1-2-4-13(12)21-15/h1-6,8-9H,(H,18,19) |
| InChIK | HZZXJTIKTWKNKF-UHFFFAOYSA-N |
| TotalMolweight | 341.167 |
| Molweight | 341.167 |
| MonoisotopicMass | 339.995972 |
| CLogP | 2.4803 |
| CLogS | -4.268 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 231.34 |
| Relative PSA | 0.26398 |
| PolarSurfaceArea | 74.74 |
| Druglikeness | -6.1905 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-bromopyridin-2-yl)amino]prop-2-enenitrile | 2 - (E)-2-(1,3-benzoxazol-2-yl)-3-[(5-bromopyridin-2-yl)amino]prop-2-enenitrile
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