[(E)-[amino-(3-bromophenyl)methylidene]amino] 6-(1,3-dioxoisoindol-2-yl)hexanoate
Formula:C21H20N3O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(3-bromophenyl)methylidene]amino] 6-(1,3-dioxoisoindol-2-yl)hexanoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-bromophenyl)methylidene]amino] 6-(1,3-dioxoisoindol-2-yl)hexanoate |
| MolecularFormula | C21H20N3O4Br |
| Smiles | N/C(/c1cccc(Br)c1)=N/OC(CCCCCN(C(c1c2cccc1)=O)C2=O)=O |
| InChI | InChI=1S/C21H20BrN3O4/c22-15-8-6-7-14(13-15)19(23)24-29-18(26)11-2-1-5-12-25-20(27)16-9-3-4-10-17(16)21(25)28/h3-4,6-10,13H,1-2,5,11-12H2,(H2,23,24) |
| InChIK | OXKZMIZTPWIBCQ-UHFFFAOYSA-N |
| TotalMolweight | 458.311 |
| Molweight | 458.311 |
| MonoisotopicMass | 457.063718 |
| CLogP | 4.5938 |
| CLogS | -5.221 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 311.99 |
| Relative PSA | 0.25466 |
| PolarSurfaceArea | 102.06 |
| Druglikeness | -13.277 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-bromophenyl)methylidene]amino] 6-(1,3-dioxoisoindol-2-yl)hexanoate | 2 - [(E)-[amino-(3-bromophenyl)methylidene]amino] 6-(1,3-dioxoisoindol-2-yl)hexanoate
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