[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate
Formula:C13H11N3O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate is a drug-like molecule.
| MolName | [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate |
| MolecularFormula | C13H11N3O4S |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N/OC(Cc1cccs1)=O |
| InChI | InChI=1S/C13H11N3O4S/c14-13(9-3-5-10(6-4-9)16(18)19)15-20-12(17)8-11-2-1-7-21-11/h1-7H,8H2,(H2,14,15) |
| InChIK | KVFICKQAEHURRP-UHFFFAOYSA-N |
| TotalMolweight | 305.313 |
| Molweight | 305.313 |
| MonoisotopicMass | 305.047027 |
| CLogP | 2.0152 |
| CLogS | -3.971 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 225.63 |
| Relative PSA | 0.44586 |
| PolarSurfaceArea | 138.74 |
| Druglikeness | -6.2777 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate | 2 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate
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