N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
Formula:C16H13N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-5-carboxamide |
| MolecularFormula | C16H13N2O3Br |
| Smiles | O=C(c1c2OCCOc2ccc1)N/N=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C16H13BrN2O3/c17-12-6-4-11(5-7-12)10-18-19-16(20)13-2-1-3-14-15(13)22-9-8-21-14/h1-7,10H,8-9H2,(H,19,20) |
| InChIK | LKHSRTXPNCUVLT-UHFFFAOYSA-N |
| TotalMolweight | 361.194 |
| Molweight | 361.194 |
| MonoisotopicMass | 360.010954 |
| CLogP | 3.9056 |
| CLogS | -4.737 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 239.64 |
| Relative PSA | 0.23373 |
| PolarSurfaceArea | 59.92 |
| Druglikeness | -4.6495 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-5-carboxamide | 2 - N-[(Z)-(4-bromophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
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