Molecule

ID:40969

General Information
Structure
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-3(9)4-2-7-6(11)8-5(4)10/h2H,1H3,(H2,7,8,10,11)
InChIKey
YNYDWEIQSDFDLK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c[nH]c(=O)[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c(=O)[nH]c1)C(=O)C
Calculated Properties
JChem
Acid pKa
9.222991
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9385036
LogD (pH = 7.4)
-0.94482756
Log P
-0.9384224
Molar Refractivity
35.5947
Polarizability
13.457842
Polar Surface Area
75.27
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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