Molecule

ID:45157

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₄
Molecular Mass
170.12284
Exact Mass
170.03275668
Charge
0
InChI
InChI=1S/C6H6N2O4/c1-12-6(9)5-2-4(3-7-5)8(10)11/h2-3,7H,1H3
InChIKey
BRZNAATZQZPGBQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc([nH]c1)C(=O)OC
Isomeric Smiles
c1([N+](=O)[O-])cc([nH]c1)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.9898815
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.91524106
LogD (pH = 7.4)
0.82135427
Log P
0.9165922
Molar Refractivity
40.0443
Polarizability
14.529272
Polar Surface Area
87.91
Rotatable Bonds
3
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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