Molecule

ID:65892

General Information
Structure
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-13-8-6-5(2-3-9-8)7(12)11-4-10-6/h2-4H,1H3,(H,10,11,12)
InChIKey
UAVYDZAGFTYRPF-UHFFFAOYSA-N
Canonic Smiles
COc1nccc2c1nc[nH]c2=O
Isomeric Smiles
c1cnc(c2c1c(=O)[nH]cn2)OC
Calculated Properties
JChem
Acid pKa
9.979232
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.056291983
LogD (pH = 7.4)
-0.057149738
Log P
-0.056144368
Molar Refractivity
47.5192
Polarizability
16.682487
Polar Surface Area
63.58
Rotatable Bonds
1
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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