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DocumentationIdentifier: MM111897
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM111897 |
| SMILES |
C=CC(N)C(=C)CC
|
| InChIKey |
YBPNQJGSDRJAAZ-UHFFFAOYSA-N
|
| MW [Da] |
111.19
Automatically obtained from RDkit software. |
| LogP |
1.47
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 | 0.8205 |
|---|---|
| Cosine metric | 0.9058 |
| Dice metric | 0.9014 |
| MW: | 123.2 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 1.63 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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| Cosine metric | 0.8781 |
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| MW: | 125.22 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 1.86 |
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|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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MM91127
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| Tanimoto metric | 0.7711 |
|---|---|
| Cosine metric | 0.8781 |
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| MW: | 126.2 |
||||
|---|---|---|---|---|---|
| PI: | 1
Total passive interactions
|
| LogP: | 0.4 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
+572 more
