Molecule

ID:52848

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₄
Molecular Mass
170.12284
Exact Mass
170.03275668
Charge
0
InChI
InChI=1S/C6H6N2O4/c1-8-2-7-3(5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)
InChIKey
YARDQACXPOQDMO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n(C)cnc1C(=O)O
Isomeric Smiles
c1nc(c(n1C)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4237556
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.2824657
LogD (pH = 7.4)
-6.288939
Log P
-0.654585
Molar Refractivity
37.9274
Polarizability
13.864105
Polar Surface Area
92.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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