Molecule

ID:17413

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂
Molecular Mass
204.18542
Exact Mass
204.06472552
Charge
0
InChI
InChI=1S/C9H8N4O2/c14-9(15)8-3-1-7(2-4-8)5-13-6-10-11-12-13/h1-4,6H,5H2,(H,14,15)
InChIKey
CYMQAEKQHNYLMH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Cn1cnnn1
Isomeric Smiles
c1(Cn2cnnn2)ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.110469
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.66899073
LogD (pH = 7.4)
-2.357563
Log P
0.73476774
Molar Refractivity
65.4034
Polarizability
19.157452
Polar Surface Area
80.9
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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