[(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 5-nitrofuran-2-carboxylate
Formula:C19H11N4O8F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 5-nitrofuran-2-carboxylate is not a drug-like molecule.
| MolName | [(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 5-nitrofuran-2-carboxylate |
| MolecularFormula | C19H11N4O8F3 |
| Smiles | N/C(/c(cc1)ccc1Oc(ccc(C(F)(F)F)c1)c1[N+]([O-])=O)=N/OC(c1ccc([N+]([O-])=O)o1)=O |
| InChI | InChI=1S/C19H11F3N4O8/c20-19(21,22)11-3-6-14(13(9-11)25(28)29)32-12-4-1-10(2-5-12)17(23)24-34-18(27)15-7-8-16(33-15)26(30)31/h1-9H,(H2,23,24) |
| InChIK | SHMJDIZRYMFNFE-UHFFFAOYSA-N |
| TotalMolweight | 480.31 |
| Molweight | 480.31 |
| MonoisotopicMass | 480.0529 |
| CLogP | 3.0129 |
| CLogS | -7.738 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 328.51 |
| Relative PSA | 0.41025 |
| PolarSurfaceArea | 178.69 |
| Druglikeness | -12.102 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 5-nitrofuran-2-carboxylate | 2 - [(E)-[amino-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] 5-nitrofuran-2-carboxylate
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