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Documentation3-oxohex-4-ynenitrile
2D Structure
3D Structure
Source:
| General | |
| Identifier | MM02471 |
| SMILES |
CC#CC(=O)CC#N
|
| InChIKey |
IFMPTTMJDPRICW-UHFFFAOYSA-N
|
| MW [Da] |
107.11
Automatically obtained from RDkit software. |
| LogP |
0.49
Automatically obtained from RDkit software. |
| Links | |
|
PubChem |
85645107
|
|
DrugBank |
N/A |
|
ChEBI |
N/A |
|
PDB |
N/A |
|
ChEMBL |
N/A |
Similar entries
MM158556
Similarity: 0.8732
Similarity to MM158556
| Tanimoto metric | 0.8732 |
|---|---|
| Cosine metric | 0.9345 |
| Dice metric | 0.9323 |
| MW: | 121.14 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | 0.88 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
MM15619
Similarity: 0.8493
Similarity to MM15619
| Tanimoto metric | 0.8493 |
|---|---|
| Cosine metric | 0.9216 |
| Dice metric | 0.9185 |
| MW: | 121.1 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | -0.33 |
||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
MM15589
Similarity: 0.8378
Similarity to MM15589
| Tanimoto metric | 0.8378 |
|---|---|
| Cosine metric | 0.9153 |
| Dice metric | 0.9118 |
| MW: | 118.1 |
||||
|---|---|---|---|---|---|
| PI: | 2
Total passive interactions
|
| LogP: | |||||
|---|---|---|---|---|---|
| AI: | 0
Total active interactions
|
+254 more
