[(E)-[amino-(4-bromophenyl)methylidene]amino] 2-(1,3-dioxoisoindol-2-yl)acetate
Formula:C17H12N3O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-bromophenyl)methylidene]amino] 2-(1,3-dioxoisoindol-2-yl)acetate is a drug-like molecule.
| MolName | [(E)-[amino-(4-bromophenyl)methylidene]amino] 2-(1,3-dioxoisoindol-2-yl)acetate |
| MolecularFormula | C17H12N3O4Br |
| Smiles | N/C(/c(cc1)ccc1Br)=N/OC(CN(C(c1c2cccc1)=O)C2=O)=O |
| InChI | InChI=1S/C17H12BrN3O4/c18-11-7-5-10(6-8-11)15(19)20-25-14(22)9-21-16(23)12-3-1-2-4-13(12)17(21)24/h1-8H,9H2,(H2,19,20) |
| InChIK | QTZUUWXXGIYBBQ-UHFFFAOYSA-N |
| TotalMolweight | 402.203 |
| Molweight | 402.203 |
| MonoisotopicMass | 401.001118 |
| CLogP | 2.7762 |
| CLogS | -4.141 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 256.95 |
| Relative PSA | 0.3092 |
| PolarSurfaceArea | 102.06 |
| Druglikeness | -2.5792 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 7 |
| Amides | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-bromophenyl)methylidene]amino] 2-(1,3-dioxoisoindol-2-yl)acetate | 2 - [(E)-[amino-(4-bromophenyl)methylidene]amino] 2-(1,3-dioxoisoindol-2-yl)acetate
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