Molecule

ID:18184

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₂
Molecular Mass
126.11334
Exact Mass
126.04292744
Charge
0
InChI
InChI=1S/C5H6N2O2/c8-5(9)4-7-3-1-2-6-7/h1-3H,4H2,(H,8,9)
InChIKey
LOSKNFQZTWYZHI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cccn1
Isomeric Smiles
n1(nccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4928916
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1680617
LogD (pH = 7.4)
-3.512637
Log P
-0.31488192
Molar Refractivity
41.046
Polarizability
11.423698
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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