Molecule

ID:13190

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-4-5(6(9)10)3-7-8(4)2/h3H,1-2H3,(H,9,10)
InChIKey
SKTIXLZNJZTGRT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn(c1C)C
Isomeric Smiles
c1(cnn(c1C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2794743
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9763484
LogD (pH = 7.4)
-3.1788304
Log P
0.121823676
Molar Refractivity
47.3673
Polarizability
13.076883
Polar Surface Area
55.12
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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