Molecule

ID:115921

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₄
Molecular Mass
206.15494
Exact Mass
206.03275668
Charge
0
InChI
InChI=1S/C9H6N2O4/c12-8(13)6-4-5(10-9(14)11-6)7-2-1-3-15-7/h1-4H,(H,12,13)(H,10,11,14)
InChIKey
GRYFKAGDKXHBDM-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(cc(n1)c1ccco1)C(=O)O
Isomeric Smiles
c1(nc(cc(n1)c1occc1)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.3930874
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.53248096
LogD (pH = 7.4)
-1.8429447
Log P
1.5617117
Molar Refractivity
48.6885
Polarizability
19.389372
Polar Surface Area
96.45
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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