[(Z)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 5-nitrothiophene-3-carboxylate
Formula:C14H6N2O4F6S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(Z)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 5-nitrothiophene-3-carboxylate is a drug-like molecule.
| MolName | [(Z)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino] 5-nitrothiophene-3-carboxylate |
| MolecularFormula | C14H6N2O4F6S |
| Smiles | [O-][N+](c1cc(C(O/N=C\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=O)cs1)=O |
| InChI | InChI=1S/C14H6F6N2O4S/c15-13(16,17)9-1-7(2-10(4-9)14(18,19)20)5-21-26-12(23)8-3-11(22(24)25)27-6-8/h1-6H |
| InChIK | DKYVYCXRTNLHOP-UHFFFAOYSA-N |
| TotalMolweight | 412.266 |
| Molweight | 412.266 |
| MonoisotopicMass | 411.995246 |
| CLogP | 4.6671 |
| CLogS | -5.837 |
| H Acceptors | 6 |
| TotalSurfaceArea | 264.06 |
| Relative PSA | 0.32315 |
| PolarSurfaceArea | 112.72 |
| Druglikeness | -14.061 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
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