Molecule

ID:37701

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₄
Molecular Mass
170.12284
Exact Mass
170.03275668
Charge
0
InChI
InChI=1S/C6H6N2O4/c1-3-2-4(8-12-3)7-5(9)6(10)11/h2H,1H3,(H,10,11)(H,7,8,9)
InChIKey
YQLZGIZUEZWTTQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(no1)NC(=O)C(=O)O
Isomeric Smiles
c1(noc(c1)C)NC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5985894
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.0502336
LogD (pH = 7.4)
-3.1981328
Log P
0.3291146
Molar Refractivity
39.6211
Polarizability
13.770174
Polar Surface Area
92.43
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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