N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
Formula:C18H13N2O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C18H13N2O4Br |
| Smiles | C#CCOc(cc1)c(/C=N\NC(c(cc2)cc3c2OCO3)=O)cc1Br |
| InChI | InChI=1S/C18H13BrN2O4/c1-2-7-23-15-6-4-14(19)8-13(15)10-20-21-18(22)12-3-5-16-17(9-12)25-11-24-16/h1,3-6,8-10H,7,11H2,(H,21,22) |
| InChIK | VBVQFOMUWIFEMO-UHFFFAOYSA-N |
| TotalMolweight | 401.215 |
| Molweight | 401.215 |
| MonoisotopicMass | 400.005869 |
| CLogP | 3.9954 |
| CLogS | -5.908 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 273.45 |
| Relative PSA | 0.2414 |
| PolarSurfaceArea | 69.15 |
| Druglikeness | 2.1914 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| StereoCon |
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