Molecule

ID:79819

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)
InChIKey
BPSGVKFIQZZFNH-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(=O)[nH]c(n1)C
Isomeric Smiles
n1c([nH]c(=O)cc1O)C
Calculated Properties
JChem
Acid pKa
6.303691
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.43647262
LogD (pH = 7.4)
-1.5013019
Log P
-0.3731024
Molar Refractivity
40.6282
Polarizability
11.60547
Polar Surface Area
61.69
Rotatable Bonds
0
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
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References
Bioactivity
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