Molecule

ID:77829

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H3
InChIKey
WZMGQHIBXUAYGS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(n1)[N+](=O)[O-])O
Isomeric Smiles
n1c(c(ccc1C)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.454225
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0733018
LogD (pH = 7.4)
0.21438791
Log P
1.1178199
Molar Refractivity
37.1075
Polarizability
13.792159
Polar Surface Area
76.26
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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