N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide
Formula:C13H16N3OBrFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide is a drug-like molecule.
| MolName | N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide |
| MolecularFormula | C13H16N3OBrFS |
| Smiles | O=C(C[NH+]1CCSCC1)N/N=C\c(cc1)cc(Br)c1F |
| InChI | InChI=1S/C13H15BrFN3OS/c14-11-7-10(1-2-12(11)15)8-16-17-13(19)9-18-3-5-20-6-4-18/h1-2,7-8H,3-6,9H2,(H,17,19)/p+1 |
| InChIK | KLJHPZJMSFZKJA-UHFFFAOYSA-O |
| TotalMolweight | 361.258 |
| Molweight | 361.258 |
| MonoisotopicMass | 360.018146 |
| CLogP | 0.1435 |
| CLogS | -3.575 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 249.34 |
| Relative PSA | 0.28511 |
| PolarSurfaceArea | 71.2 |
| Druglikeness | 1.1299 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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