Molecule

ID:17758

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₄
Molecular Mass
208.17082
Exact Mass
208.04840675
Charge
0
InChI
InChI=1S/C9H8N2O4/c12-8(13)4-3-7-10-9(11-15-7)6-2-1-5-14-6/h1-2,5H,3-4H2,(H,12,13)
InChIKey
GPXYVWJULSGVSI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1ccco1
Isomeric Smiles
c1(c2ccco2)nc(on1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.905517
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.39070788
LogD (pH = 7.4)
-2.028827
Log P
1.2103289
Molar Refractivity
59.8101
Polarizability
18.78241
Polar Surface Area
89.36
Rotatable Bonds
4
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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