Molecule

ID:16649

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c9-4-2-1-3-5-6(4)11-8(13)7(12)10-5/h1-3H,9H2,(H,10,12)(H,11,13)
InChIKey
HRWASPYQGRASFT-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc2c1[nH]c(=O)c(=O)[nH]2
Isomeric Smiles
c12c([nH]c(=O)c(=O)[nH]2)cccc1N
Calculated Properties
JChem
Acid pKa
10.182201
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.19818527
LogD (pH = 7.4)
-0.1980112
Log P
-0.19731954
Molar Refractivity
49.6356
Polarizability
16.876534
Polar Surface Area
84.22
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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