(E)-4-(diphenylboranylamino)-4-morpholin-4-ylbut-3-en-2-one
Formula:C20H23N2O2B
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-4-(diphenylboranylamino)-4-morpholin-4-ylbut-3-en-2-one is a drug-like molecule.
| MolName | (E)-4-(diphenylboranylamino)-4-morpholin-4-ylbut-3-en-2-one |
| MolecularFormula | C20H23N2O2B |
| Smiles | CC(/C=C(\NB(c1ccccc1)c1ccccc1)/N1CCOCC1)=O |
| InChI | InChI=1S/C20H23BN2O2/c1-17(24)16-20(23-12-14-25-15-13-23)22-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16,22H,12-15H2,1H3 |
| InChIK | QHTRVOROQRRNPJ-UHFFFAOYSA-N |
| TotalMolweight | 334.226 |
| Molweight | 334.226 |
| MonoisotopicMass | 334.185258 |
| CLogP | 2.6933 |
| CLogS | -3.497 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 275.64 |
| Relative PSA | 0.13804 |
| PolarSurfaceArea | 41.57 |
| Druglikeness | -7.3273 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | polar activated DB; unwanted atom |
| Shape Index | 0.44 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 10 |
| StereoCon |
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