(Z)-2-(2-cyclohexylethyl)but-2-enedioic acid
Formula:C12H18O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-(2-cyclohexylethyl)but-2-enedioic acid is a drug-like molecule.
| MolName | (Z)-2-(2-cyclohexylethyl)but-2-enedioic acid |
| MolecularFormula | C12H18O4 |
| Smiles | OC(/C=C(/CCC1CCCCC1)\C(O)=O)=O |
| InChI | InChI=1S/C12H18O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h8-9H,1-7H2,(H,13,14)(H,15,16) |
| InChIK | QTBWCJKDRVFXFZ-UHFFFAOYSA-N |
| TotalMolweight | 226.271 |
| Molweight | 226.271 |
| MonoisotopicMass | 226.12051 |
| CLogP | 1.9405 |
| CLogS | -2.236 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 181.73 |
| Relative PSA | 0.28768 |
| PolarSurfaceArea | 74.6 |
| Druglikeness | -4.8026 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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