Molecule

ID:14029

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₄
Molecular Mass
170.12284
Exact Mass
170.03275668
Charge
0
InChI
InChI=1S/C6H6N2O4/c9-4-1-2-8(3-5(10)11)6(12)7-4/h1-2H,3H2,(H,10,11)(H,7,9,12)
InChIKey
ZFNQFXDDQAEAFI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccc(=O)[nH]c1=O
Isomeric Smiles
n1(c(=O)[nH]c(=O)cc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4159596
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.2259479
LogD (pH = 7.4)
-4.553379
Log P
-1.1536316
Molar Refractivity
36.9506
Polarizability
14.009688
Polar Surface Area
86.71
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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