[(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] thiophene-2-carboxylate
Formula:C19H12N3O5F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] thiophene-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] thiophene-2-carboxylate |
| MolecularFormula | C19H12N3O5F3S |
| Smiles | N/C(/c(cc1)ccc1Oc(ccc(C(F)(F)F)c1)c1[N+]([O-])=O)=N/OC(c1cccs1)=O |
| InChI | InChI=1S/C19H12F3N3O5S/c20-19(21,22)12-5-8-15(14(10-12)25(27)28)29-13-6-3-11(4-7-13)17(23)24-30-18(26)16-2-1-9-31-16/h1-10H,(H2,23,24) |
| InChIK | PAQKRDBZWNKOBG-UHFFFAOYSA-N |
| TotalMolweight | 451.38 |
| Molweight | 451.38 |
| MonoisotopicMass | 451.044976 |
| CLogP | 4.261 |
| CLogS | -7.081 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 311.09 |
| Relative PSA | 0.35552 |
| PolarSurfaceArea | 147.97 |
| Druglikeness | -12.313 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] thiophene-2-carboxylate | 2 - [(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] thiophene-2-carboxylate
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