Molecule

ID:75271

General Information
Structure
Molecular Formula
C₉H₈N₂O₃
Molecular Mass
192.17142
Exact Mass
192.05349213
Charge
0
InChI
InChI=1S/C9H8N2O3/c1-14-5-2-3-6-7(4-5)11-9(13)8(12)10-6/h2-4H,1H3,(H,10,12)(H,11,13)
InChIKey
CHTYMWBYHAIEOF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(c(n2)O)O
Isomeric Smiles
n1c(c(nc2cc(ccc12)OC)O)O
Calculated Properties
JChem
Acid pKa
11.357371
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.7231904
LogD (pH = 7.4)
1.7231443
Log P
1.7231915
Molar Refractivity
48.5024
Polarizability
19.79181
Polar Surface Area
75.47
Rotatable Bonds
1
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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