Molecule

ID:18612

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₂O₃
Molecular Mass
128.08616
Exact Mass
128.022192
Charge
0
InChI
InChI=1S/C4H4N2O3/c7-3(8)2-1-5-4(9)6-2/h1H,(H,7,8)(H2,5,6,9)
InChIKey
XJSWLMGZMRUNLP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c(n1)O
Isomeric Smiles
c1(nc([nH]c1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.342187
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.0231652
LogD (pH = 7.4)
-3.171076
Log P
-0.0192213
Molar Refractivity
27.3512
Polarizability
10.318328
Polar Surface Area
86.21
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
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Molecule Details
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References
Bioactivity
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