[(E)-[amino-(2,6-difluorophenyl)methylidene]amino] (E)-3-(5-nitrothiophen-3-yl)prop-2-enoate
Formula:C14H9N3O4F2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(2,6-difluorophenyl)methylidene]amino] (E)-3-(5-nitrothiophen-3-yl)prop-2-enoate is a drug-like molecule.
| MolName | [(E)-[amino-(2,6-difluorophenyl)methylidene]amino] (E)-3-(5-nitrothiophen-3-yl)prop-2-enoate |
| MolecularFormula | C14H9N3O4F2S |
| Smiles | N/C(/c(c(F)ccc1)c1F)=N/OC(/C=C/c1csc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C14H9F2N3O4S/c15-9-2-1-3-10(16)13(9)14(17)18-23-12(20)5-4-8-6-11(19(21)22)24-7-8/h1-7H,(H2,17,18) |
| InChIK | MVYQTUGZGMYKOZ-UHFFFAOYSA-N |
| TotalMolweight | 353.304 |
| Molweight | 353.304 |
| MonoisotopicMass | 353.028183 |
| CLogP | 2.6553 |
| CLogS | -5.044 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 251.07 |
| Relative PSA | 0.40069 |
| PolarSurfaceArea | 138.74 |
| Druglikeness | -9.0522 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(2,6-difluorophenyl)methylidene]amino] (E)-3-(5-nitrothiophen-3-yl)prop-2-enoate | 2 - [(E)-[amino-(2,6-difluorophenyl)methylidene]amino] (E)-3-(5-nitrothiophen-3-yl)prop-2-enoate
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