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Propane-1,1,2-tricarbonitrile

2D Structure
3D Structure
Source:
General
Identifier MM02019
SMILES CC(C#N)C(C#N)C#N
InChIKey PZHRDXYDYYUOMJ-UHFFFAOYSA-N
MW [Da] 119.13

Automatically obtained from RDkit software.
LogP 0.81

Automatically obtained from RDkit software.
Links

PubChem

 87163210

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
2-propan-2-ylpropanedinitrile
Similarity: 0.8571
Similarity to 2-propan-2-ylpropanedinitrile
Tanimoto metric 0.8571
Cosine metric 0.9258
Dice metric 0.9231
MW:
108.14
PI:
2
Total passive interactions
Propane-1,1,2-tricarbonitrile
 2
2-propan-2-ylpropanedinitrile
 2
LogP:
1.31
AI:
0
Total active interactions
Propane-1,1,2-tricarbonitrile
 0
2-propan-2-ylpropanedinitrile
 0
MM37701
Similarity: 0.8571
Similarity to MM37701
Tanimoto metric 0.8571
Cosine metric 0.9258
Dice metric 0.9231
MW:
105.1
PI:
1
Total passive interactions
Propane-1,1,2-tricarbonitrile
 2
MM37701
 1
LogP:
0.56
AI:
0
Total active interactions
Propane-1,1,2-tricarbonitrile
 0
MM37701
 0
MM35424
Similarity: 0.8095
Similarity to MM35424
Tanimoto metric 0.8095
Cosine metric 0.8997
Dice metric 0.8947
MW:
108.14
PI:
1
Total passive interactions
Propane-1,1,2-tricarbonitrile
 2
MM35424
 1
LogP:
1.31
AI:
0
Total active interactions
Propane-1,1,2-tricarbonitrile
 0
MM35424
 0
+151 more

No data

Methods

Computed
QSAR
Simulated
Coarse grain MD

No data

No transporter data found.