[(E)-[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate
Formula:C12H9N3O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate |
| MolecularFormula | C12H9N3O4S |
| Smiles | N/C(/c1cc([N+]([O-])=O)ccc1)=N/OC(c1cccs1)=O |
| InChI | InChI=1S/C12H9N3O4S/c13-11(8-3-1-4-9(7-8)15(17)18)14-19-12(16)10-5-2-6-20-10/h1-7H,(H2,13,14) |
| InChIK | LIWMCNFDIZHNKT-UHFFFAOYSA-N |
| TotalMolweight | 291.286 |
| Molweight | 291.286 |
| MonoisotopicMass | 291.031377 |
| CLogP | 2.0171 |
| CLogS | -4.006 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 211.87 |
| Relative PSA | 0.47482 |
| PolarSurfaceArea | 138.74 |
| Druglikeness | -5.14 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] thiophene-2-carboxylate
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