N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide
Formula:C20H21N3O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide is a drug-like molecule.
| MolName | N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide |
| MolecularFormula | C20H21N3O4Br |
| Smiles | O=C(c1ccc(C[NH+]2CCOCC2)cc1)N/N=C\c(cc1OCOc1c1)c1Br |
| InChI | InChI=1S/C20H20BrN3O4/c21-17-10-19-18(27-13-28-19)9-16(17)11-22-23-20(25)15-3-1-14(2-4-15)12-24-5-7-26-8-6-24/h1-4,9-11H,5-8,12-13H2,(H,23,25)/p+1 |
| InChIK | FDFNEDLYXRYVQW-UHFFFAOYSA-O |
| TotalMolweight | 447.308 |
| Molweight | 447.308 |
| MonoisotopicMass | 446.071543 |
| CLogP | 1.5204 |
| CLogS | -4.847 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 315.52 |
| Relative PSA | 0.26496 |
| PolarSurfaceArea | 73.59 |
| Druglikeness | 0.25707 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide | 2 - N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ium-4-ylmethyl)benzamide
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