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2-formylpentanedinitrile

2D Structure
3D Structure
Source:
General
Identifier MM02335
SMILES N#CCCC(C#N)C=O
InChIKey XHBUQWXMQRGQHU-UHFFFAOYSA-N
MW [Da] 122.13

Automatically obtained from RDkit software.
LogP 0.63

Automatically obtained from RDkit software.
Links

PubChem

 54469175

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
2-formylpentanenitrile
Similarity: 0.8413
Similarity to 2-formylpentanenitrile
Tanimoto metric 0.8413
Cosine metric 0.9172
Dice metric 0.9138
MW:
111.14
PI:
2
Total passive interactions
2-formylpentanedinitrile
 2
2-formylpentanenitrile
 2
LogP:
1.13
AI:
0
Total active interactions
2-formylpentanedinitrile
 0
2-formylpentanenitrile
 0
2-formyl-5-oxopentanenitrile
Similarity: 0.8382
Similarity to 2-formyl-5-oxopentanenitrile
Tanimoto metric 0.8382
Cosine metric 0.912
Dice metric 0.912
MW:
125.13
PI:
2
Total passive interactions
2-formylpentanedinitrile
 2
2-formyl-5-oxopentanenitrile
 2
LogP:
0.3
AI:
0
Total active interactions
2-formylpentanedinitrile
 0
2-formyl-5-oxopentanenitrile
 0
MM141813
Similarity: 0.7324
Similarity to MM141813
Tanimoto metric 0.7324
Cosine metric 0.8458
Dice metric 0.8455
MW:
125.17
PI:
3
Total passive interactions
2-formylpentanedinitrile
 2
MM141813
 3
LogP:
1.37
AI:
0
Total active interactions
2-formylpentanedinitrile
 0
MM141813
 0
+126 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.