Molecule

ID:64579

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃
Molecular Mass
192.17142
Exact Mass
192.05349213
Charge
0
InChI
InChI=1S/C9H8N2O3/c1-14-8-3-2-5-6(11-8)4-7(10-5)9(12)13/h2-4,10H,1H3,(H,12,13)
InChIKey
BGRTVRRVFGHABF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(n1)cc([nH]2)C(=O)O
Isomeric Smiles
c1([nH]c2c(c1)nc(cc2)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.611276
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.63626325
LogD (pH = 7.4)
-2.0867348
Log P
1.1351091
Molar Refractivity
48.526
Polarizability
19.517736
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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