Molecule

ID:28401

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-2-8-5(6(9)10)3-4-7-8/h3-4H,2H2,1H3,(H,9,10)
InChIKey
FSMHDKRQCDWWGZ-UHFFFAOYSA-N
Canonic Smiles
CCn1nccc1C(=O)O
Isomeric Smiles
c1(n(ncc1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2840807
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8676488
LogD (pH = 7.4)
-3.095042
Log P
0.33549786
Molar Refractivity
46.8437
Polarizability
13.151328
Polar Surface Area
55.12
Rotatable Bonds
2
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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