Molecule

ID:17878

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₄
Molecular Mass
170.12284
Exact Mass
170.03275668
Charge
0
InChI
InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2,9H,1H3,(H,10,11)
InChIKey
LGTFSSBMBDGRNE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(O)n(c(=O)n1)C
Isomeric Smiles
n1(c(=O)nc(cc1O)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.7099216
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.7908983
LogD (pH = 7.4)
-3.6917193
Log P
-0.07107956
Molar Refractivity
47.5254
Polarizability
14.131247
Polar Surface Area
90.2
Rotatable Bonds
1
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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