Molecule

ID:30698

General Information
Structure
Molecular Formula
C₉H₈N₂O₃
Molecular Mass
192.17142
Exact Mass
192.05349213
Charge
0
InChI
InChI=1S/C9H8N2O3/c1-5-2-3-8(14-5)6-4-7(9(12)13)11-10-6/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
GOUUZIMECSCUHZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)c1cc([nH]n1)C(=O)O
Isomeric Smiles
c1(cc(n[nH]1)c1oc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4815848
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8617661
LogD (pH = 7.4)
-2.232034
Log P
1.1478975
Molar Refractivity
49.1839
Polarizability
19.091541
Polar Surface Area
79.12
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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