3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Formula:C21H26N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is a drug-like molecule.
| MolName | 3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid |
| MolecularFormula | C21H26N2O4 |
| Smiles | OC(C(C1OC2CC1)C2C(N1CCN(C/C=C/c2ccccc2)CC1)=O)=O |
| InChI | InChI=1S/C21H26N2O4/c24-20(18-16-8-9-17(27-16)19(18)21(25)26)23-13-11-22(12-14-23)10-4-7-15-5-2-1-3-6-15/h1-7,16-19H,8-14H2,(H,25,26) |
| InChIK | YGTSBWSWLUWAKN-UHFFFAOYSA-N |
| TotalMolweight | 370.447 |
| Molweight | 370.447 |
| MonoisotopicMass | 370.189258 |
| CLogP | 0.4396 |
| CLogS | -2.142 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 278.03 |
| Relative PSA | 0.20242 |
| PolarSurfaceArea | 70.08 |
| Druglikeness | 7.3735 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 14 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - 3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid | 2 - 3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
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