N-[(Z)-[3-bromo-4-(cyanomethoxy)phenyl]methylideneamino]-2-cyanoacetamide
Formula:C12H9N4O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-[3-bromo-4-(cyanomethoxy)phenyl]methylideneamino]-2-cyanoacetamide is a drug-like molecule.
| MolName | N-[(Z)-[3-bromo-4-(cyanomethoxy)phenyl]methylideneamino]-2-cyanoacetamide |
| MolecularFormula | C12H9N4O2Br |
| Smiles | N#CCC(N/N=C\c(cc1)cc(Br)c1OCC#N)=O |
| InChI | InChI=1S/C12H9BrN4O2/c13-10-7-9(1-2-11(10)19-6-5-15)8-16-17-12(18)3-4-14/h1-2,7-8H,3,6H2,(H,17,18) |
| InChIK | FVHWVNBSAJVWOS-UHFFFAOYSA-N |
| TotalMolweight | 321.133 |
| Molweight | 321.133 |
| MonoisotopicMass | 319.990887 |
| CLogP | 1.7649 |
| CLogS | -4.269 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 226.8 |
| Relative PSA | 0.32244 |
| PolarSurfaceArea | 98.27 |
| Druglikeness | -5.0214 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.78947 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| StereoCon |
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1 - N-[(Z)-[3-bromo-4-(cyanomethoxy)phenyl]methylideneamino]-2-cyanoacetamide | 2 - N-[(Z)-[3-bromo-4-(cyanomethoxy)phenyl]methylideneamino]-2-cyanoacetamide
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