[(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate
Formula:C14H7N3O4F6S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate |
| MolecularFormula | C14H7N3O4F6S |
| Smiles | N/C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N/OC(c1csc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C14H7F6N3O4S/c15-13(16,17)8-1-6(2-9(4-8)14(18,19)20)11(21)22-27-12(24)7-3-10(23(25)26)28-5-7/h1-5H,(H2,21,22) |
| InChIK | WVEBCSOMOQRYCT-UHFFFAOYSA-N |
| TotalMolweight | 427.281 |
| Molweight | 427.281 |
| MonoisotopicMass | 427.006145 |
| CLogP | 3.8211 |
| CLogS | -5.602 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 270.79 |
| Relative PSA | 0.37151 |
| PolarSurfaceArea | 138.74 |
| Druglikeness | -13.508 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate | 2 - [(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate
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