Molecule

ID:88304

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-11-6(10)4-2-3-5(9)8-7-4/h2-3H,1H3,(H,8,9)
InChIKey
REYKVZJYIFOXTI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(=O)[nH]n1
Isomeric Smiles
[nH]1nc(C(=O)OC)ccc1=O
Calculated Properties
JChem
Acid pKa
9.856873
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.041907
LogD (pH = 7.4)
0.040582754
Log P
0.041923918
Molar Refractivity
37.0014
Polarizability
13.648824
Polar Surface Area
67.76
Rotatable Bonds
2
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
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References
Bioactivity
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