[(E)-[amino-(4-nitrophenyl)methylidene]amino] 5-bromofuran-2-carboxylate
Formula:C12H8N3O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 5-bromofuran-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(4-nitrophenyl)methylidene]amino] 5-bromofuran-2-carboxylate |
| MolecularFormula | C12H8N3O5Br |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N/OC(c(o1)ccc1Br)=O |
| InChI | InChI=1S/C12H8BrN3O5/c13-10-6-5-9(20-10)12(17)21-15-11(14)7-1-3-8(4-2-7)16(18)19/h1-6H,(H2,14,15) |
| InChIK | KDMLMOVSPBCPCW-UHFFFAOYSA-N |
| TotalMolweight | 354.116 |
| Molweight | 354.116 |
| MonoisotopicMass | 352.964733 |
| CLogP | 2.1618 |
| CLogS | -4.275 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 224.25 |
| Relative PSA | 0.42074 |
| PolarSurfaceArea | 123.64 |
| Druglikeness | -9.0937 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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