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DocumentationIdentifier: MM253360
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM253360 |
| SMILES |
CC(C)=CCC(=O)C=CN
|
| InChIKey |
OKOOLJZJVHMAPB-UHFFFAOYSA-N
|
| MW [Da] |
139.2
Automatically obtained from RDkit software. |
| LogP |
1.38
Automatically obtained from RDkit software. |
| Links | |
|
PubChem |
N/A |
|
DrugBank |
N/A |
|
ChEBI |
N/A |
|
PDB |
N/A |
|
ChEMBL |
N/A |
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| Tanimoto metric | 0.8353 |
|---|---|
| Cosine metric | 0.9139 |
| Dice metric | 0.9103 |
| MW: | 125.17 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 0.99 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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| MW: | 124.18 |
||||
|---|---|---|---|---|---|
| PI: | 3
Total passive interactions
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| LogP: | 2.1 |
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| AI: | 0
Total active interactions
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MM280733
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| Tanimoto metric | 0.732 |
|---|---|
| Cosine metric | 0.8453 |
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| MW: | 137.18 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 1.16 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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+416 more
