Molecule

ID:61050

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-5-6(8(12)13)4-9-7-2-3-10-11(5)7/h2-4H,1H3,(H,12,13)
InChIKey
BQAWUJRDPDWOQL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2n(c1C)ncc2
Isomeric Smiles
c1(c(n2c(nc1)ccn2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4853296
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4999881
LogD (pH = 7.4)
-2.8708956
Log P
0.5101169
Molar Refractivity
56.1795
Polarizability
16.562016
Polar Surface Area
67.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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