(E)-4-(cyclooctylamino)-4-oxobut-2-enoate
Formula:C12H18NO3
Mutagenic:none
Tumorigenic:low
Reproductive Effective:none
(E)-4-(cyclooctylamino)-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-(cyclooctylamino)-4-oxobut-2-enoate |
| MolecularFormula | C12H18NO3 |
| Smiles | [O-]C(/C=C/C(NC1CCCCCCC1)=O)=O |
| InChI | InChI=1S/C12H19NO3/c14-11(8-9-12(15)16)13-10-6-4-2-1-3-5-7-10/h8-10H,1-7H2,(H,13,14)(H,15,16)/p-1 |
| InChIK | MTHLRHKDRWICOZ-UHFFFAOYSA-M |
| TotalMolweight | 224.279 |
| Molweight | 224.279 |
| MonoisotopicMass | 224.128669 |
| CLogP | -0.0719 |
| CLogS | -2.352 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 189.81 |
| Relative PSA | 0.27301 |
| PolarSurfaceArea | 69.23 |
| Druglikeness | -4.1014 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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