Molecule

ID:42782

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c12-8-7-5(3-13-11-7)6(9-10-8)4-1-2-4/h3-4H,1-2H2,(H,10,12)
InChIKey
MIAHTBIMJZUYTO-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]nc(c2c1noc2)C1CC1
Isomeric Smiles
c12c(c(=O)[nH]nc1C1CC1)noc2
Calculated Properties
JChem
Acid pKa
10.132246
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3652171
LogD (pH = 7.4)
0.36451402
Log P
0.36522606
Molar Refractivity
44.4655
Polarizability
15.915339
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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