Molecule

ID:11480

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₄
Molecular Mass
222.1974
Exact Mass
222.06405681
Charge
0
InChI
InChI=1S/C10H10N2O4/c13-7(8(14)10(15)16)9-11-5-3-1-2-4-6(5)12-9/h1-4,7-8,13-14H,(H,11,12)(H,15,16)
InChIKey
FUOWVFMEVIDAKH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(c1nc2c([nH]1)cccc2)O)O
Isomeric Smiles
c1(nc2c([nH]1)cccc2)C(C(C(=O)O)O)O
Calculated Properties
JChem
Acid pKa
3.5351558
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.086391
LogD (pH = 7.4)
-3.5333152
Log P
-1.3602288
Molar Refractivity
52.9789
Polarizability
21.955523
Polar Surface Area
106.44
Rotatable Bonds
3
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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