Molecule

ID:52853

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c1-7-3-6-2-4(7)5(8)9/h2-3H,1H3,(H,8,9)
InChIKey
PBEDVTDUVXFSMW-UHFFFAOYSA-N
Canonic Smiles
Cn1cncc1C(=O)O
Isomeric Smiles
n1cn(c(c1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
0.85531145
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1747375
LogD (pH = 7.4)
-1.6559459
Log P
-1.1634678
Molar Refractivity
31.0432
Polarizability
11.33946
Polar Surface Area
55.12
Rotatable Bonds
1
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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