Molecule

ID:63190

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-13-8(12)6-5-3-2-4-9-7(5)11-10-6/h2-4H,1H3,(H,9,10,11)
InChIKey
KIHDGKDZYCCVBT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n[nH]c2c1cccn2
Isomeric Smiles
c1(C(=O)OC)c2c(nccc2)[nH]n1
Calculated Properties
JChem
Acid pKa
9.200422
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6324649
LogD (pH = 7.4)
0.6285512
Log P
0.6354246
Molar Refractivity
45.5221
Polarizability
17.54715
Polar Surface Area
67.87
Rotatable Bonds
2
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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