(E)-4-[(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxy-4-oxobut-2-enoic acid
Formula:C13H8N2O4F6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-4-[(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxy-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxy-4-oxobut-2-enoic acid |
| MolecularFormula | C13H8N2O4F6 |
| Smiles | N/C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N/OC(/C=C/C(O)=O)=O |
| InChI | InChI=1S/C13H8F6N2O4/c14-12(15,16)7-3-6(4-8(5-7)13(17,18)19)11(20)21-25-10(24)2-1-9(22)23/h1-5H,(H2,20,21)(H,22,23) |
| InChIK | FWFJDDUORZOJLF-UHFFFAOYSA-N |
| TotalMolweight | 370.205 |
| Molweight | 370.205 |
| MonoisotopicMass | 370.038826 |
| CLogP | 2.7052 |
| CLogS | -3.709 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 242.02 |
| Relative PSA | 0.31386 |
| PolarSurfaceArea | 101.98 |
| Druglikeness | -11.137 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-[(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxy-4-oxobut-2-enoic acid | 2 - (E)-4-[(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino]oxy-4-oxobut-2-enoic acid
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