[(E)-[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] thiophene-2-carboxylate
Formula:C13H10N2O2Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] thiophene-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] thiophene-2-carboxylate |
| MolecularFormula | C13H10N2O2Cl2S |
| Smiles | N/C(/Cc(ccc(Cl)c1)c1Cl)=N/OC(c1cccs1)=O |
| InChI | InChI=1S/C13H10Cl2N2O2S/c14-9-4-3-8(10(15)7-9)6-12(16)17-19-13(18)11-2-1-5-20-11/h1-5,7H,6H2,(H2,16,17) |
| InChIK | XCVDOOVGNXIUAH-UHFFFAOYSA-N |
| TotalMolweight | 329.206 |
| Molweight | 329.206 |
| MonoisotopicMass | 327.984002 |
| CLogP | 4.1488 |
| CLogS | -4.983 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 232.8 |
| Relative PSA | 0.30146 |
| PolarSurfaceArea | 92.92 |
| Druglikeness | -0.1224 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| StereoCon |
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1 - [(E)-[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] thiophene-2-carboxylate | 2 - [(E)-[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] thiophene-2-carboxylate
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