Molecule

ID:64577

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃
Molecular Mass
192.17142
Exact Mass
192.05349213
Charge
0
InChI
InChI=1S/C9H8N2O3/c1-14-8-3-5-2-6(9(12)13)11-7(5)4-10-8/h2-4,11H,1H3,(H,12,13)
InChIKey
FDTMPCXUIHRSEB-UHFFFAOYSA-N
Canonic Smiles
COc1ncc2c(c1)cc([nH]2)C(=O)O
Isomeric Smiles
c1([nH]c2c(c1)cc(nc2)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6464124
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0266286
LogD (pH = 7.4)
-2.4740744
Log P
0.61872506
Molar Refractivity
48.898
Polarizability
19.514446
Polar Surface Area
75.21
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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