Molecule

ID:112914

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(=O)[nH]1
Isomeric Smiles
c1([nH]c(=O)[nH]c1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0010083
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.2019067
LogD (pH = 7.4)
-4.2150216
Log P
-0.7402487
Molar Refractivity
27.6499
Polarizability
10.226673
Polar Surface Area
78.43
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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