Molecule

ID:33071

General Information
Structure
Molecular Formula
C₁₀H₉N₃O₂
Molecular Mass
203.19736
Exact Mass
203.06947654
Charge
0
InChI
InChI=1S/C10H9N3O2/c14-9(15)6-8-11-10(13-12-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13)
InChIKey
LUBYKFDMRGPUHL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nnc([nH]1)c1ccccc1
Isomeric Smiles
[nH]1c(nnc1CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.107891
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4780852
LogD (pH = 7.4)
-2.1658177
Log P
0.93438756
Molar Refractivity
65.1154
Polarizability
20.736938
Polar Surface Area
78.87
Rotatable Bonds
3
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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