Molecule

ID:116770

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₃
Molecular Mass
220.18482
Exact Mass
220.05964014
Charge
0
InChI
InChI=1S/C9H8N4O3/c1-2-15-9(14)8-12-7(13-16-8)6-5-10-3-4-11-6/h3-5H,2H2,1H3
InChIKey
DTJXMBZGNOWSCP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1onc(n1)c1cnccn1
Isomeric Smiles
n1c(onc1c1nccnc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.46819642
LogD (pH = 7.4)
0.46819672
Log P
0.46819672
Molar Refractivity
63.6505
Polarizability
20.341133
Polar Surface Area
91.0
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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