Molecule

ID:120944

General Information
Structure
MolImage
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)11-8(10-6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
GYPYWLKJBRSMIM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc([nH]2)C(=O)O
Isomeric Smiles
c1(nc2c([nH]1)ccc(c2)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9507852
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1014323
LogD (pH = 7.4)
-2.2967875
Log P
0.33980098
Molar Refractivity
48.1651
Polarizability
19.515041
Polar Surface Area
75.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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