(E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(3-bromo-4-fluorophenyl)prop-2-en-1-one
Formula:C21H19NO5BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(3-bromo-4-fluorophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(3-bromo-4-fluorophenyl)prop-2-en-1-one |
| MolecularFormula | C21H19NO5BrF |
| Smiles | O=C(/C=C/c(cc1)cc(Br)c1F)N1CC(COc(cc2)cc3c2OCO3)OCC1 |
| InChI | InChI=1S/C21H19BrFNO5/c22-17-9-14(1-4-18(17)23)2-6-21(25)24-7-8-26-16(11-24)12-27-15-3-5-19-20(10-15)29-13-28-19/h1-6,9-10,16H,7-8,11-13H2/t16-/m1/s1 |
| InChIK | PPRIEIXQBCVYRQ-MRXNPFEDSA-N |
| TotalMolweight | 464.286 |
| Molweight | 464.286 |
| MonoisotopicMass | 463.043063 |
| CLogP | 3.9439 |
| CLogS | -4.883 |
| H Acceptors | 6 |
| TotalSurfaceArea | 306.85 |
| Relative PSA | 0.18442 |
| PolarSurfaceArea | 57.23 |
| Druglikeness | -0.1487 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(3-bromo-4-fluorophenyl)prop-2-en-1-one | 2 - (E)-1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-3-(3-bromo-4-fluorophenyl)prop-2-en-1-one
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