[(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 2-phenoxypyridine-3-carboxylate
Formula:C26H17N4O6F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 2-phenoxypyridine-3-carboxylate is not a drug-like molecule.
| MolName | [(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 2-phenoxypyridine-3-carboxylate |
| MolecularFormula | C26H17N4O6F3 |
| Smiles | N/C(/c(cc1)ccc1Oc(ccc(C(F)(F)F)c1)c1[N+]([O-])=O)=N/OC(c(cccn1)c1Oc1ccccc1)=O |
| InChI | InChI=1S/C26H17F3N4O6/c27-26(28,29)17-10-13-22(21(15-17)33(35)36)37-19-11-8-16(9-12-19)23(30)32-39-25(34)20-7-4-14-31-24(20)38-18-5-2-1-3-6-18/h1-15H,(H2,30,32) |
| InChIK | MOICANHFPBOHFN-UHFFFAOYSA-N |
| TotalMolweight | 538.437 |
| Molweight | 538.437 |
| MonoisotopicMass | 538.11002 |
| CLogP | 5.1405 |
| CLogS | -9.098 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 383.67 |
| Relative PSA | 0.28986 |
| PolarSurfaceArea | 141.85 |
| Druglikeness | -14.97 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5641 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 2-phenoxypyridine-3-carboxylate | 2 - [(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 2-phenoxypyridine-3-carboxylate
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