(E)-4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid
Formula:C11H14NO3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid |
| MolecularFormula | C11H14NO3F3 |
| Smiles | OC(/C=C/C(NC(CCC1)CC1C(F)(F)F)=O)=O |
| InChI | InChI=1S/C11H14F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h4-5,7-8H,1-3,6H2,(H,15,16)(H,17,18) |
| InChIK | GKEVMNYXOTYLMG-UHFFFAOYSA-N |
| TotalMolweight | 265.23 |
| Molweight | 265.23 |
| MonoisotopicMass | 265.092578 |
| CLogP | 1.3442 |
| CLogS | -2.712 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 189.31 |
| Relative PSA | 0.2675 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | -7.8307 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - (E)-4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid | 2 - (E)-4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid
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