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Hexa-2,4-diynedioic Acid

2D Structure
3D Structure
Source:
General
Identifier MM03117
SMILES O=C(O)C#CC#CC(=O)O
InChIKey USZXDNVMPDEEBP-UHFFFAOYSA-N
MW [Da] 138.08

Automatically obtained from RDkit software.
LogP -0.84

Automatically obtained from RDkit software.
Links

PubChem

 15877512

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
6-hydroxyhexa-2,4-diynoic Acid
Similarity: 0.9643
Similarity to 6-hydroxyhexa-2,4-diynoic Acid
Tanimoto metric 0.9643
Cosine metric 0.982
Dice metric 0.9818
MW:
124.1
PI:
3
Total passive interactions
Hexa-2,4-diynedioic Acid
 2
6-hydroxyhexa-2,4-diynoic Acid
 3
LogP:
-0.93
AI:
0
Total active interactions
Hexa-2,4-diynedioic Acid
 0
6-hydroxyhexa-2,4-diynoic Acid
 0
MM442090
Similarity: 0.9643
Similarity to MM442090
Tanimoto metric 0.9643
Cosine metric 0.982
Dice metric 0.9818
MW:
122.08
PI:
2
Total passive interactions
Hexa-2,4-diynedioic Acid
 2
MM442090
 2
LogP:
-0.72
AI:
0
Total active interactions
Hexa-2,4-diynedioic Acid
 0
MM442090
 0
MM106517
Similarity: 0.8929
Similarity to MM106517
Tanimoto metric 0.8929
Cosine metric 0.9449
Dice metric 0.9434
MW:
108.1
PI:
3
Total passive interactions
Hexa-2,4-diynedioic Acid
 2
MM106517
 3
LogP:
0.1
AI:
0
Total active interactions
Hexa-2,4-diynedioic Acid
 0
MM106517
 0
+113 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.