Molecule

ID:114856

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,9H2,(H,10,12)(H,11,13)
InChIKey
DNCKPMPEGDANJK-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
Isomeric Smiles
[nH]1c(=O)c(=O)[nH]c2c1cc(N)cc2
Calculated Properties
JChem
Acid pKa
10.38712
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.20062959
LogD (pH = 7.4)
-0.19778618
Log P
-0.19731954
Molar Refractivity
49.6356
Polarizability
16.874945
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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