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Documentation2-prop-2-ynylpropanedinitrile
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM02002 |
| SMILES |
C#CCC(C#N)C#N
|
| InChIKey |
AEQGMXFFZBEVAD-UHFFFAOYSA-N
|
| MW [Da] |
104.11
Automatically obtained from RDkit software. |
| LogP |
0.67
Automatically obtained from RDkit software. |
| Links | |
|
PubChem |
23080912
|
|
DrugBank |
N/A |
|
ChEBI |
N/A |
|
PDB |
N/A |
|
ChEMBL |
N/A |
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| Tanimoto metric | 0.8182 |
|---|---|
| Cosine metric | 0.9045 |
| Dice metric | 0.9 |
| MW: | 93.13 |
||||
|---|---|---|---|---|---|
| PI: | 3
Total passive interactions
|
| LogP: | 1.17 |
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| AI: | 0
Total active interactions
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| Cosine metric | 0.8563 |
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| PI: | 2
Total passive interactions
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| LogP: | 0.92 |
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||||
|---|---|---|---|---|---|
| PI: | 1
Total passive interactions
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| LogP: | 1.06 |
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|---|---|---|---|---|---|
| AI: | 0
Total active interactions
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