N-[(Z)-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyanoacetamide
Formula:C21H16N3O2Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyanoacetamide is a drug-like molecule.
| MolName | N-[(Z)-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyanoacetamide |
| MolecularFormula | C21H16N3O2Br |
| Smiles | N#CCC(N/N=C\c(cc(cc1)Br)c1OCc1cccc2ccccc12)=O |
| InChI | InChI=1S/C21H16BrN3O2/c22-18-8-9-20(17(12-18)13-24-25-21(26)10-11-23)27-14-16-6-3-5-15-4-1-2-7-19(15)16/h1-9,12-13H,10,14H2,(H,25,26) |
| InChIK | IJGZTXQAPIUKLR-UHFFFAOYSA-N |
| TotalMolweight | 422.281 |
| Molweight | 422.281 |
| MonoisotopicMass | 421.042588 |
| CLogP | 4.7255 |
| CLogS | -6.75 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 299.45 |
| Relative PSA | 0.19893 |
| PolarSurfaceArea | 74.48 |
| Druglikeness | -5.0214 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| StereoCon |
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