[(E)-[amino-(4-bromophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate
Formula:C19H16N3O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-bromophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate is a drug-like molecule.
| MolName | [(E)-[amino-(4-bromophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate |
| MolecularFormula | C19H16N3O4Br |
| Smiles | N/C(/c(cc1)ccc1Br)=N/OC(CCCN(C(c1c2cccc1)=O)C2=O)=O |
| InChI | InChI=1S/C19H16BrN3O4/c20-13-9-7-12(8-10-13)17(21)22-27-16(24)6-3-11-23-18(25)14-4-1-2-5-15(14)19(23)26/h1-2,4-5,7-10H,3,6,11H2,(H2,21,22) |
| InChIK | ZSVRGEYZPLGAAN-UHFFFAOYSA-N |
| TotalMolweight | 430.257 |
| Molweight | 430.257 |
| MonoisotopicMass | 429.032418 |
| CLogP | 3.685 |
| CLogS | -4.681 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 284.47 |
| Relative PSA | 0.27929 |
| PolarSurfaceArea | 102.06 |
| Druglikeness | -4.0867 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 7 |
| Amides | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-bromophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate | 2 - [(E)-[amino-(4-bromophenyl)methylidene]amino] 4-(1,3-dioxoisoindol-2-yl)butanoate
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