Molecule

ID:33850

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₂
Molecular Mass
140.13992
Exact Mass
140.05857751
Charge
0
InChI
InChI=1S/C6H8N2O2/c1-5-2-3-7-8(5)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)
InChIKey
ZRXVSPAUYVSVNR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nccc1C
Isomeric Smiles
n1(CC(=O)O)nccc1C
Calculated Properties
JChem
Acid pKa
3.7295113
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7665496
LogD (pH = 7.4)
-3.245097
Log P
-0.13724782
Molar Refractivity
46.1957
Polarizability
13.167669
Polar Surface Area
55.12
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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