(E)-4-oxo-4-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]ethylamino]but-2-enoic acid
Formula:C12H12N3O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]ethylamino]but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]ethylamino]but-2-enoic acid |
| MolecularFormula | C12H12N3O3F3 |
| Smiles | OC(/C=C/C(NCCNc1ncc(C(F)(F)F)cc1)=O)=O |
| InChI | InChI=1S/C12H12F3N3O3/c13-12(14,15)8-1-2-9(18-7-8)16-5-6-17-10(19)3-4-11(20)21/h1-4,7H,5-6H2,(H,16,18)(H,17,19)(H,20,21) |
| InChIK | AYSJJJVTOALXHR-UHFFFAOYSA-N |
| TotalMolweight | 303.239 |
| Molweight | 303.239 |
| MonoisotopicMass | 303.083076 |
| CLogP | 0.2053 |
| CLogS | -2.038 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 220.27 |
| Relative PSA | 0.33173 |
| PolarSurfaceArea | 91.32 |
| Druglikeness | -4.7927 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-oxo-4-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]ethylamino]but-2-enoic acid | 2 - (E)-4-oxo-4-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]ethylamino]but-2-enoic acid
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