Molecule

ID:17175

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(13-6-10-11-12-13)7-4-2-1-3-5-7/h1-6,8H,(H,14,15)
InChIKey
SMVWFPKUWFVUKN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1cnnn1)c1ccccc1
Isomeric Smiles
n1(nnnc1)C(C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.3169308
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3996704
LogD (pH = 7.4)
-2.6553395
Log P
0.7671244
Molar Refractivity
63.9771
Polarizability
19.256733
Polar Surface Area
80.9
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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