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Ethenyl 2-cyanopropanoate

2D Structure
3D Structure
Source:
General
Identifier MM02833
SMILES C=COC(=O)C(C)C#N
InChIKey IHEOCGQPKRBXCO-UHFFFAOYSA-N
MW [Da] 125.13

Automatically obtained from RDkit software.
LogP 0.83

Automatically obtained from RDkit software.
Links

PubChem

 139826745

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
MM353638
Similarity: 0.8136
Similarity to MM353638
Tanimoto metric 0.8136
Cosine metric 0.902
Dice metric 0.8972
MW:
143.12
PI:
2
Total passive interactions
Ethenyl 2-cyanopropanoate
 2
MM353638
 2
LogP:
1.13
AI:
0
Total active interactions
Ethenyl 2-cyanopropanoate
 0
MM353638
 0
MM242390
Similarity: 0.8067
Similarity to MM242390
Tanimoto metric 0.8067
Cosine metric 0.8982
Dice metric 0.893
MW:
139.15
PI:
3
Total passive interactions
Ethenyl 2-cyanopropanoate
 2
MM242390
 3
LogP:
1.22
AI:
0
Total active interactions
Ethenyl 2-cyanopropanoate
 0
MM242390
 0
Methyl 2-cyanopropanoate
Similarity: 0.7604
Similarity to Methyl 2-cyanopropanoate
Tanimoto metric 0.7604
Cosine metric 0.872
Dice metric 0.8639
MW:
113.12
PI:
2
Total passive interactions
Ethenyl 2-cyanopropanoate
 2
Methyl 2-cyanopropanoate
 2
LogP:
0.32
AI:
0
Total active interactions
Ethenyl 2-cyanopropanoate
 0
Methyl 2-cyanopropanoate
 0
+211 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.