| MolName | [(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]urea |
| MolecularFormula | C16H13N4O2Br |
| Smiles | NC(N/N=C\c(cc1)cc(Br)c1OCc(cccc1)c1C#N)=O |
| InChI | InChI=1S/C16H13BrN4O2/c17-14-7-11(9-20-21-16(19)22)5-6-15(14)23-10-13-4-2-1-3-12(13)8-18/h1-7,9H,10H2,(H3,19,21,22) |
| InChIK | LPRMNHQTCXRPMX-UHFFFAOYSA-N |
| TotalMolweight | 373.209 |
| Molweight | 373.209 |
| MonoisotopicMass | 372.022187 |
| CLogP | 3.0442 |
| CLogS | -5.762 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 259.61 |
| Relative PSA | 0.28828 |
| PolarSurfaceArea | 100.5 |
| Druglikeness | -2.1794 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - [(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]urea | 2 - [(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]urea