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Methyl 2,2-dicyanoacetate

2D Structure
3D Structure
Source:
General
Identifier MM02026
SMILES COC(=O)C(C#N)C#N
InChIKey QYIAMKIMEWJTFH-UHFFFAOYSA-N
MW [Da] 124.1

Automatically obtained from RDkit software.
LogP -0.18

Automatically obtained from RDkit software.
Links

PubChem

 10931428

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
Methyl 2-cyanopropanoate
Similarity: 0.8588
Similarity to Methyl 2-cyanopropanoate
Tanimoto metric 0.8588
Cosine metric 0.9267
Dice metric 0.9241
MW:
113.12
PI:
2
Total passive interactions
Methyl 2,2-dicyanoacetate
 1
Methyl 2-cyanopropanoate
 2
LogP:
0.32
AI:
0
Total active interactions
Methyl 2,2-dicyanoacetate
 0
Methyl 2-cyanopropanoate
 0
MM76933
Similarity: 0.7522
Similarity to MM76933
Tanimoto metric 0.7522
Cosine metric 0.8673
Dice metric 0.8586
MW:
138.13
PI:
1
Total passive interactions
Methyl 2,2-dicyanoacetate
 1
MM76933
 1
LogP:
0.21
AI:
0
Total active interactions
Methyl 2,2-dicyanoacetate
 0
MM76933
 0
MM53499
Similarity: 0.6727
Similarity to MM53499
Tanimoto metric 0.6727
Cosine metric 0.8067
Dice metric 0.8043
MW:
127.1
PI:
1
Total passive interactions
Methyl 2,2-dicyanoacetate
 1
MM53499
 1
LogP:
-0.5
AI:
0
Total active interactions
Methyl 2,2-dicyanoacetate
 0
MM53499
 0
+54 more

No data

Methods

Simulated
Coarse grain MD

No data

No transporter data found.