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6-hydroxyhex-4-en-2-ynoic Acid

2D Structure
3D Structure
Source:
General
Identifier MM03299
SMILES O=C(O)C#CC=CCO
InChIKey TWAAHEZQLRYJKW-UHFFFAOYSA-N
MW [Da] 126.11

Automatically obtained from RDkit software.
LogP -0.38

Automatically obtained from RDkit software.
Links

PubChem

 76225836

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
MM106500
Similarity: 0.8485
Similarity to MM106500
Tanimoto metric 0.8485
Cosine metric 0.9211
Dice metric 0.918
MW:
110.11
PI:
3
Total passive interactions
6-hydroxyhex-4-en-2-ynoic Acid
 3
MM106500
 3
LogP:
0.65
AI:
0
Total active interactions
6-hydroxyhex-4-en-2-ynoic Acid
 0
MM106500
 0
MM236136
Similarity: 0.825
Similarity to MM236136
Tanimoto metric 0.825
Cosine metric 0.9083
Dice metric 0.9041
MW:
140.09
PI:
3
Total passive interactions
6-hydroxyhex-4-en-2-ynoic Acid
 3
MM236136
 3
LogP:
-0.28
AI:
0
Total active interactions
6-hydroxyhex-4-en-2-ynoic Acid
 0
MM236136
 0
MM93643
Similarity: 0.7586
Similarity to MM93643
Tanimoto metric 0.7586
Cosine metric 0.871
Dice metric 0.8627
MW:
140.14
PI:
1
Total passive interactions
6-hydroxyhex-4-en-2-ynoic Acid
 3
MM93643
 1
LogP:
-0.29
AI:
0
Total active interactions
6-hydroxyhex-4-en-2-ynoic Acid
 0
MM93643
 0
+365 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.