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Documentation2-ethynyl-3-methylbutanedinitrile
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM01991 |
| SMILES |
C#CC(C#N)C(C)C#N
|
| InChIKey |
NRHXARNSJHEDPH-UHFFFAOYSA-N
|
| MW [Da] |
118.14
Automatically obtained from RDkit software. |
| LogP |
0.92
Automatically obtained from RDkit software. |
| Links | |
|
PubChem |
87162968
|
|
DrugBank |
N/A |
|
ChEBI |
N/A |
|
PDB |
N/A |
|
ChEMBL |
N/A |
Similar entries
MM116225
Similarity: 0.8125
Similarity to MM116225
| Tanimoto metric | 0.8125 |
|---|---|
| Cosine metric | 0.9014 |
| Dice metric | 0.8966 |
| MW: | 104.11 |
||||
|---|---|---|---|---|---|
| PI: | 3
Total passive interactions
|
| LogP: | 0.67 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
MM197131
Similarity: 0.7971
Similarity to MM197131
| Tanimoto metric | 0.7971 |
|---|---|
| Cosine metric | 0.8876 |
| Dice metric | 0.8871 |
| MW: | 118.14 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 0.92 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
MM111661
Similarity: 0.7813
Similarity to MM111661
| Tanimoto metric | 0.7813 |
|---|---|
| Cosine metric | 0.8839 |
| Dice metric | 0.8772 |
| MW: | 107.16 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 1.42 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
+510 more
