Molecule

ID:118498

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂
Molecular Mass
204.18542
Exact Mass
204.06472552
Charge
0
InChI
InChI=1S/C9H8N4O2/c1-6-2-3-7(9(14)15)4-8(6)13-5-10-11-12-13/h2-5H,1H3,(H,14,15)
InChIKey
XZRNKOJTMCWOJO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1n1cnnn1)C(=O)O
Isomeric Smiles
n1(nnnc1)c1cc(C(=O)O)ccc1C
Calculated Properties
JChem
Acid pKa
4.1326456
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.20095214
LogD (pH = 7.4)
-1.8964608
Log P
1.1816745
Molar Refractivity
55.2903
Polarizability
19.797602
Polar Surface Area
80.9
Rotatable Bonds
2
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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