[(E)-[amino-(5-nitrothiophen-2-yl)methylidene]amino] cyclopropanecarboxylate
Formula:C9H9N3O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(5-nitrothiophen-2-yl)methylidene]amino] cyclopropanecarboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(5-nitrothiophen-2-yl)methylidene]amino] cyclopropanecarboxylate |
| MolecularFormula | C9H9N3O4S |
| Smiles | N/C(/c1ccc([N+]([O-])=O)s1)=N/OC(C1CC1)=O |
| InChI | InChI=1S/C9H9N3O4S/c10-8(11-16-9(13)5-1-2-5)6-3-4-7(17-6)12(14)15/h3-5H,1-2H2,(H2,10,11) |
| InChIK | CEJODUSTANURLG-UHFFFAOYSA-N |
| TotalMolweight | 255.253 |
| Molweight | 255.253 |
| MonoisotopicMass | 255.031377 |
| CLogP | 1.081 |
| CLogS | -3.502 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 178.63 |
| Relative PSA | 0.56318 |
| PolarSurfaceArea | 138.74 |
| Druglikeness | -4.6691 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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