Molecule

ID:86613

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-11-5-3-2-4(6(9)10)7-8-5/h2-3H,1H3,(H,9,10)
InChIKey
SMBBNQVBFDIQMJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(nn1)C(=O)O
Isomeric Smiles
n1nc(ccc1OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5523555
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.689331
LogD (pH = 7.4)
-3.104406
Log P
0.25602293
Molar Refractivity
37.4253
Polarizability
13.546858
Polar Surface Area
72.31
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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