[(E)-[amino-(4-bromophenyl)methylidene]amino] 2-chloroacetate
Formula:C9H8N2O2BrCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[(E)-[amino-(4-bromophenyl)methylidene]amino] 2-chloroacetate is a drug-like molecule.
| MolName | [(E)-[amino-(4-bromophenyl)methylidene]amino] 2-chloroacetate |
| MolecularFormula | C9H8N2O2BrCl |
| Smiles | N/C(/c(cc1)ccc1Br)=N/OC(CCl)=O |
| InChI | InChI=1S/C9H8BrClN2O2/c10-7-3-1-6(2-4-7)9(12)13-15-8(14)5-11/h1-4H,5H2,(H2,12,13) |
| InChIK | CWNFGOSNGCHJRD-UHFFFAOYSA-N |
| TotalMolweight | 291.532 |
| Molweight | 291.532 |
| MonoisotopicMass | 289.945766 |
| CLogP | 2.5828 |
| CLogS | -3.601 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 180.31 |
| Relative PSA | 0.2763 |
| PolarSurfaceArea | 64.68 |
| Druglikeness | -5.8141 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [(E)-[amino-(4-bromophenyl)methylidene]amino] 2-chloroacetate | 2 - [(E)-[amino-(4-bromophenyl)methylidene]amino] 2-chloroacetate
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