[(E)-[amino-[3-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]methylidene]amino] thiophene-2-carboxylate
Formula:C17H11N4O3F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-[3-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]methylidene]amino] thiophene-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[3-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]methylidene]amino] thiophene-2-carboxylate |
| MolecularFormula | C17H11N4O3F3S |
| Smiles | N/C(/c1nccnc1Oc1cc(C(F)(F)F)ccc1)=N/OC(c1cccs1)=O |
| InChI | InChI=1S/C17H11F3N4O3S/c18-17(19,20)10-3-1-4-11(9-10)26-15-13(22-6-7-23-15)14(21)24-27-16(25)12-5-2-8-28-12/h1-9H,(H2,21,24) |
| InChIK | DMPHPSHGWNYPAH-UHFFFAOYSA-N |
| TotalMolweight | 408.359 |
| Molweight | 408.359 |
| MonoisotopicMass | 408.050395 |
| CLogP | 3.5862 |
| CLogS | -5.58 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 284.94 |
| Relative PSA | 0.35839 |
| PolarSurfaceArea | 127.93 |
| Druglikeness | -7.3085 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [(E)-[amino-[3-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]methylidene]amino] thiophene-2-carboxylate | 2 - [(E)-[amino-[3-[3-(trifluoromethyl)phenoxy]pyrazin-2-yl]methylidene]amino] thiophene-2-carboxylate
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