Molecule

ID:72022

General Information
Structure
Molecular Formula
C₁₀H₈N₄O₃
Molecular Mass
232.19552
Exact Mass
232.05964014
Charge
0
InChI
InChI=1S/C10H8N4O3/c15-8(13-10-11-5-12-14-10)6-3-1-2-4-7(6)9(16)17/h1-5H,(H,16,17)(H2,11,12,13,14,15)
InChIKey
HPIVPOVZQGVUOE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(=O)O)Nc1ncn[nH]1
Isomeric Smiles
n1c([nH]nc1)NC(=O)c1ccccc1C(=O)O
Calculated Properties
JChem
Acid pKa
2.9025836
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.5409591
LogD (pH = 7.4)
-3.0180452
Log P
1.0246279
Molar Refractivity
61.1825
Polarizability
21.321852
Polar Surface Area
107.97
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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