Molecule

ID:2752

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₄
Molecular Mass
170.12284
Exact Mass
170.03275668
Charge
0
InChI
InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)
InChIKey
NQAUNZZEYKWTHM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
Isomeric Smiles
OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
Calculated Properties
JChem
LogD (pH = 7.4)
-4.58
LogD (pH = 5.5)
-3.03
Log P
-1.30
Rotatable Bonds
2
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.77
Polar Surface Area
95.50
Polarizability
14.35
Molar Refractivity
37.82
LOG S
-0.95
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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