(E)-4-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethylamino]-4-oxobut-2-enoic acid
Formula:C12H11N3O3ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(E)-4-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethylamino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethylamino]-4-oxobut-2-enoic acid |
| MolecularFormula | C12H11N3O3ClF3 |
| Smiles | OC(/C=C/C(NCCNc(ncc(C(F)(F)F)c1)c1Cl)=O)=O |
| InChI | InChI=1S/C12H11ClF3N3O3/c13-8-5-7(12(14,15)16)6-19-11(8)18-4-3-17-9(20)1-2-10(21)22/h1-2,5-6H,3-4H2,(H,17,20)(H,18,19)(H,21,22) |
| InChIK | MHUPELJVPONAMK-UHFFFAOYSA-N |
| TotalMolweight | 337.684 |
| Molweight | 337.684 |
| MonoisotopicMass | 337.044103 |
| CLogP | 0.8113 |
| CLogS | -2.774 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 235.69 |
| Relative PSA | 0.31003 |
| PolarSurfaceArea | 91.32 |
| Druglikeness | -4.736 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethylamino]-4-oxobut-2-enoic acid | 2 - (E)-4-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethylamino]-4-oxobut-2-enoic acid
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