Molecule

ID:31900

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂
Molecular Mass
203.19736
Exact Mass
203.06947654
Charge
0
InChI
InChI=1S/C10H9N3O2/c1-7-11-9(10(14)15)12-13(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)
InChIKey
XPBATPBRNKFEPI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(c(n1)C)c1ccccc1
Isomeric Smiles
c1(nn(c(n1)C)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7762516
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.872795
LogD (pH = 7.4)
-1.7498775
Log P
1.8032234
Molar Refractivity
54.9516
Polarizability
20.642872
Polar Surface Area
68.01
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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