N-[(Z)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide
Formula:C13H17N3OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide is a drug-like molecule.
| MolName | N-[(Z)-(4-bromophenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide |
| MolecularFormula | C13H17N3OBrS |
| Smiles | O=C(C[NH+]1CCSCC1)N/N=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C13H16BrN3OS/c14-12-3-1-11(2-4-12)9-15-16-13(18)10-17-5-7-19-8-6-17/h1-4,9H,5-8,10H2,(H,16,18)/p+1 |
| InChIK | GSODRVUWUZGACL-UHFFFAOYSA-O |
| TotalMolweight | 343.268 |
| Molweight | 343.268 |
| MonoisotopicMass | 342.027568 |
| CLogP | 0.0427 |
| CLogS | -3.261 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 242.99 |
| Relative PSA | 0.29256 |
| PolarSurfaceArea | 71.2 |
| Druglikeness | 2.4699 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.73684 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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