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

2D Structure
3D Structure
Source:
General
Identifier MM03529
SMILES O=C(O)C=CC#CCO
InChIKey QTLRAMMOHPPIBJ-UHFFFAOYSA-N
MW [Da] 126.11

Automatically obtained from RDkit software.
LogP -0.38

Automatically obtained from RDkit software.
Links

PubChem

 56631974

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
MM303192
Similarity: 0.8608
Similarity to MM303192
Tanimoto metric 0.8608
Cosine metric 0.9278
Dice metric 0.9252
MW:
140.14
PI:
2
Total passive interactions
6-hydroxyhex-2-en-4-ynoic Acid
 3
MM303192
 2
LogP:
0.28
AI:
0
Total active interactions
6-hydroxyhex-2-en-4-ynoic Acid
 0
MM303192
 0
MM106406
Similarity: 0.8529
Similarity to MM106406
Tanimoto metric 0.8529
Cosine metric 0.9235
Dice metric 0.9206
MW:
110.11
PI:
3
Total passive interactions
6-hydroxyhex-2-en-4-ynoic Acid
 3
MM106406
 3
LogP:
0.65
AI:
0
Total active interactions
6-hydroxyhex-2-en-4-ynoic Acid
 0
MM106406
 0
MM236136
Similarity: 0.85
Similarity to MM236136
Tanimoto metric 0.85
Cosine metric 0.922
Dice metric 0.9189
MW:
140.09
PI:
3
Total passive interactions
6-hydroxyhex-2-en-4-ynoic Acid
 3
MM236136
 3
LogP:
-0.28
AI:
0
Total active interactions
6-hydroxyhex-2-en-4-ynoic Acid
 0
MM236136
 0
+298 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.