Molecule

ID:51904

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃
Molecular Mass
204.18212
Exact Mass
204.05349213
Charge
0
InChI
InChI=1S/C10H8N2O3/c1-15-9-8(10(13)14)11-6-4-2-3-5-7(6)12-9/h2-5H,1H3,(H,13,14)
InChIKey
PENXATVRVKUKDH-UHFFFAOYSA-N
Canonic Smiles
COc1nc2ccccc2nc1C(=O)O
Isomeric Smiles
c1(nc2c(nc1OC)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.91458
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.18107955
LogD (pH = 7.4)
-1.4301797
Log P
1.7792978
Molar Refractivity
51.1113
Polarizability
20.922525
Polar Surface Area
72.31
Rotatable Bonds
2
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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