Molecule

ID:34519

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c12-5-7-10-8(11-13-7)6-2-1-3-9-4-6/h1-4,12H,5H2
InChIKey
TXGJQRAXYKPEMF-UHFFFAOYSA-N
Canonic Smiles
OCc1onc(n1)c1cccnc1
Isomeric Smiles
o1nc(nc1CO)c1cnccc1
Calculated Properties
JChem
Acid pKa
12.832609
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3149947
LogD (pH = 7.4)
0.32068837
Log P
0.32076317
Molar Refractivity
56.0712
Polarizability
17.317324
Polar Surface Area
72.04
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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