(E)-4-[(1-ethynylcyclohexyl)amino]-4-oxobut-2-enoic acid
Formula:C12H15NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[(1-ethynylcyclohexyl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[(1-ethynylcyclohexyl)amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C12H15NO3 |
| Smiles | C#CC1(CCCCC1)NC(/C=C/C(O)=O)=O |
| InChI | InChI=1S/C12H15NO3/c1-2-12(8-4-3-5-9-12)13-10(14)6-7-11(15)16/h1,6-7H,3-5,8-9H2,(H,13,14)(H,15,16) |
| InChIK | CWRBXSRDUSNQMM-UHFFFAOYSA-N |
| TotalMolweight | 221.255 |
| Molweight | 221.255 |
| MonoisotopicMass | 221.105194 |
| CLogP | 0.5095 |
| CLogS | -2.245 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 182.83 |
| Relative PSA | 0.27698 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | -2.5006 |
| 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 | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-4-[(1-ethynylcyclohexyl)amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[(1-ethynylcyclohexyl)amino]-4-oxobut-2-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off