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2-(3-oxobutyl)propanedinitrile

2D Structure
3D Structure
Source:
General
Identifier MM02834
SMILES CC(=O)CCC(C#N)C#N
InChIKey QVKCWJSACKDYLP-UHFFFAOYSA-N
MW [Da] 136.15

Automatically obtained from RDkit software.
LogP 1.02

Automatically obtained from RDkit software.
Links

PubChem

 15049541

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
MM43722
Similarity: 0.8904
Similarity to MM43722
Tanimoto metric 0.8904
Cosine metric 0.9436
Dice metric 0.942
MW:
125.17
PI:
2
Total passive interactions
2-(3-oxobutyl)propanedinitrile
 2
MM43722
 2
LogP:
1.52
AI:
0
Total active interactions
2-(3-oxobutyl)propanedinitrile
 0
MM43722
 0
MM317395
Similarity: 0.7647
Similarity to MM317395
Tanimoto metric 0.7647
Cosine metric 0.867
Dice metric 0.8667
MW:
139.2
PI:
3
Total passive interactions
2-(3-oxobutyl)propanedinitrile
 2
MM317395
 3
LogP:
1.91
AI:
0
Total active interactions
2-(3-oxobutyl)propanedinitrile
 0
MM317395
 0
2-(3-oxopropyl)propanedinitrile
Similarity: 0.7397
Similarity to 2-(3-oxopropyl)propanedinitrile
Tanimoto metric 0.7397
Cosine metric 0.8601
Dice metric 0.8504
MW:
122.13
PI:
2
Total passive interactions
2-(3-oxobutyl)propanedinitrile
 2
2-(3-oxopropyl)propanedinitrile
 2
LogP:
0.63
AI:
0
Total active interactions
2-(3-oxobutyl)propanedinitrile
 0
2-(3-oxopropyl)propanedinitrile
 0
+142 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.