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DocumentationIdentifier: MM111893
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM111893 |
| SMILES |
C=C(CC)C(C)C#N
|
| InChIKey |
BTTKVGIAGGEQCD-UHFFFAOYSA-N
|
| MW [Da] |
109.17
Automatically obtained from RDkit software. |
| LogP |
2.11
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 | 0.8571 |
|---|---|
| Cosine metric | 0.9258 |
| Dice metric | 0.9231 |
| MW: | 120.16 |
||||
|---|---|---|---|---|---|
| PI: | 3
Total passive interactions
|
| LogP: | 1.62 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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| Cosine metric | 0.8885 |
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| PI: | 2
Total passive interactions
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| LogP: | 1.86 |
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Total active interactions
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| Tanimoto metric | 0.7692 |
|---|---|
| Cosine metric | 0.8771 |
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||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 2.28 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
+435 more
