N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C18H15N2O3Br
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C18H15N2O3Br |
| Smiles | O=C(C1Oc(cccc2)c2OC1)N/N=C\C(\Br)=C\c1ccccc1 |
| InChI | InChI=1S/C18H15BrN2O3/c19-14(10-13-6-2-1-3-7-13)11-20-21-18(22)17-12-23-15-8-4-5-9-16(15)24-17/h1-11,17H,12H2,(H,21,22)/t17-/m0/s1 |
| InChIK | GHEFNNXELCDGNC-KRWDZBQOSA-N |
| TotalMolweight | 387.232 |
| Molweight | 387.232 |
| MonoisotopicMass | 386.026604 |
| CLogP | 3.3546 |
| CLogS | -4.868 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 263.09 |
| Relative PSA | 0.21289 |
| PolarSurfaceArea | 59.92 |
| Druglikeness | -0.14877 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
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1 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - N-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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