Molecule

ID:118800

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-4-2-3-5-6(9-4)11-8(13)7(12)10-5/h2-3H,1H3,(H,10,12)(H,9,11,13)
InChIKey
WWJQZVUJFGDORP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(n1)[nH]c(=O)c(=O)[nH]2
Isomeric Smiles
[nH]1c2nc(ccc2[nH]c(=O)c1=O)C
Calculated Properties
JChem
Acid pKa
9.922336
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.12830862
LogD (pH = 7.4)
0.13837478
Log P
0.13976169
Molar Refractivity
47.6833
Polarizability
16.623005
Polar Surface Area
71.09
Rotatable Bonds
0
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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