[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate
Formula:C13H11N3O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate is a drug-like molecule.
| MolName | [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate |
| MolecularFormula | C13H11N3O4S |
| Smiles | N/C(/Cc(cc1)ccc1[N+]([O-])=O)=N\OC(c1cccs1)=O |
| InChI | InChI=1S/C13H11N3O4S/c14-12(15-20-13(17)11-2-1-7-21-11)8-9-3-5-10(6-4-9)16(18)19/h1-7H,8H2,(H2,14,15) |
| InChIK | XJHSLLQDPRYNMY-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 | -5.1907 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| 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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