Molecule

ID:83996

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)5-2-3-6-7(4-5)10-11-9-6/h2-4H,1H3,(H,9,10,11)
InChIKey
ZMMBQCILDZFYKX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)nn[nH]2
Isomeric Smiles
n1nc2cc(ccc2[nH]1)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.986756
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3033797
LogD (pH = 7.4)
1.2074858
Log P
1.3047591
Molar Refractivity
46.0834
Polarizability
18.199652
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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