(1E)-2-amino-N-(4-bromoanilino)-2-morpholin-4-ium-4-ylideneethanimidoyl cyanide
Formula:C13H15N5OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1E)-2-amino-N-(4-bromoanilino)-2-morpholin-4-ium-4-ylideneethanimidoyl cyanide is a drug-like molecule.
| MolName | (1E)-2-amino-N-(4-bromoanilino)-2-morpholin-4-ium-4-ylideneethanimidoyl cyanide |
| MolecularFormula | C13H15N5OBr |
| Smiles | NC(/C(/C#N)=N/Nc(cc1)ccc1Br)=[N+]1CCOCC1 |
| InChI | InChI=1S/C13H14BrN5O/c14-10-1-3-11(4-2-10)17-18-12(9-15)13(16)19-5-7-20-8-6-19/h1-4H,5-8H2,(H2,16,17)/p+1 |
| InChIK | NHCRACNCGGVGPT-UHFFFAOYSA-O |
| TotalMolweight | 337.2 |
| Molweight | 337.2 |
| MonoisotopicMass | 336.045996 |
| CLogP | 1.4261 |
| CLogS | -2.171 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 221.1 |
| Relative PSA | 0.25599 |
| PolarSurfaceArea | 86.44 |
| Druglikeness | -7.2239 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon |
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