(3S)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C20H15N2O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(3S)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C20H15N2O4Br |
| Smiles | O=C([C@H]1Oc(cccc2)c2OC1)N/N=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C20H15BrN2O4/c21-14-7-5-13(6-8-14)16-10-9-15(26-16)11-22-23-20(24)19-12-25-17-3-1-2-4-18(17)27-19/h1-11,19H,12H2,(H,23,24)/t19-/m0/s1 |
| InChIK | SLSQXTMKUCUYPD-IBGZPJMESA-N |
| TotalMolweight | 427.253 |
| Molweight | 427.253 |
| MonoisotopicMass | 426.021519 |
| CLogP | 4.4078 |
| CLogS | -6.037 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 287.83 |
| Relative PSA | 0.24362 |
| PolarSurfaceArea | 73.06 |
| Druglikeness | 5.1988 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3S)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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