[(E)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate
Formula:C13H8N3O4F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate |
| MolecularFormula | C13H8N3O4F3S |
| Smiles | N/C(/c1cc(C(F)(F)F)ccc1)=N/OC(c1csc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C13H8F3N3O4S/c14-13(15,16)9-3-1-2-7(4-9)11(17)18-23-12(20)8-5-10(19(21)22)24-6-8/h1-6H,(H2,17,18) |
| InChIK | PTANEBORNOOQIU-UHFFFAOYSA-N |
| TotalMolweight | 359.284 |
| Molweight | 359.284 |
| MonoisotopicMass | 359.018761 |
| CLogP | 2.9728 |
| CLogS | -4.824 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 241.33 |
| Relative PSA | 0.41686 |
| PolarSurfaceArea | 138.74 |
| Druglikeness | -13.508 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| 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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