Molecule

ID:54104

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3
InChIKey
BOSVWXDDFBSSIZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=C(C#N)C#N)C
Isomeric Smiles
C(=C(OCC)C)(C#N)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5209837
LogD (pH = 7.4)
0.5209837
Log P
0.5209837
Molar Refractivity
38.6209
Polarizability
13.77775
Polar Surface Area
56.81
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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