Molecule

ID:51199

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂
Molecular Mass
204.18542
Exact Mass
204.06472552
Charge
0
InChI
InChI=1S/C9H8N4O2/c1-2-15-9(14)5-13-6-12-7(3-10)8(13)4-11/h6H,2,5H2,1H3
InChIKey
VVLBEGQDFJLUBK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cn1cnc(c1C#N)C#N
Isomeric Smiles
n1(c(c(nc1)C#N)C#N)CC(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.07718093
LogD (pH = 7.4)
0.077181004
Log P
0.077181004
Molar Refractivity
50.4605
Polarizability
19.048536
Polar Surface Area
91.7
Rotatable Bonds
4
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
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References
Bioactivity
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