Molecule

ID:51475

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O₅
Molecular Mass
184.10636
Exact Mass
184.01202124
Charge
0
InChI
InChI=1S/C6H4N2O5/c9-5-4(6(10)11)1-3(2-7-5)8(12)13/h1-2H,(H,7,9)(H,10,11)
InChIKey
JVLVOEQOJYFQKR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(c(c1)C(=O)O)O
Isomeric Smiles
[N+](=O)(c1cc(c(nc1)O)C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.3829062
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.8099897
LogD (pH = 7.4)
-2.12191
Log P
1.2940327
Molar Refractivity
39.7722
Polarizability
14.571106
Polar Surface Area
113.56
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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