(E)-4-(4-cyclohexylanilino)-4-oxobut-2-enoic acid
Formula:C16H19NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(4-cyclohexylanilino)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(4-cyclohexylanilino)-4-oxobut-2-enoic acid |
| MolecularFormula | C16H19NO3 |
| Smiles | OC(/C=C/C(Nc1ccc(C2CCCCC2)cc1)=O)=O |
| InChI | InChI=1S/C16H19NO3/c18-15(10-11-16(19)20)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,17,18)(H,19,20) |
| InChIK | GOBXBQHFWNAXEM-UHFFFAOYSA-N |
| TotalMolweight | 273.331 |
| Molweight | 273.331 |
| MonoisotopicMass | 273.136494 |
| CLogP | 2.8804 |
| CLogS | -3.512 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 220.87 |
| Relative PSA | 0.22928 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | -3.5612 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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